From beb082dd42f07c05311799bf93e22181029e3ed5 Mon Sep 17 00:00:00 2001
From: Maximilian Scheurer <maximilian.scheurer@iwr.uni-heidelberg.de>
Date: Wed, 9 Feb 2022 19:06:25 +0100
Subject: [PATCH] adc3 gradients working

---
 adcc/gradients/amplitude_response.py          | 111 +-
 .../gradients/test_functionality_gradients.py |   7 +-
 adcc/testdata/dump_fdiff_gradient.py          |   3 +-
 adcc/testdata/grad_dump.yml                   | 952 +++++++++---------
 4 files changed, 548 insertions(+), 525 deletions(-)

diff --git a/adcc/gradients/amplitude_response.py b/adcc/gradients/amplitude_response.py
index 7d13ae6f..9e0447b5 100644
--- a/adcc/gradients/amplitude_response.py
+++ b/adcc/gradients/amplitude_response.py
@@ -87,7 +87,7 @@ def tbar_TD_oovv_adc3(exci, g1a_adc0):
     ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     ret += 2.0 * (
         - 1.0 * einsum("ijcd,cdab->ijab", tbarD, hf.vvvv)
-        - 1.0 * einsum("klab,klij->ijab", tbarD, hf.oooo)
+        - 1.0 * einsum("klab,ijkl->ijab", tbarD, hf.oooo)
     )
     return ret
 
@@ -132,7 +132,9 @@ def t2bar_oovv_adc3(exci, g1a_adc0, g2a_adc1):
 
     ttilde1 = (
         - 1.0 * einsum("klab,ijkm,lm->ijab", t2, hf.oooo, g1a_adc0.oo)
-        - 1.0 * 2.0 * einsum("ka,ijkl,lb->ijab", u.ph, hf.oooo, rx).antisymmetrise(2, 3)
+        - 1.0 * 2.0 * einsum(
+            "ka,ijkl,lb->ijab", u.ph, hf.oooo, rx
+        ).antisymmetrise(2, 3)
         + 1.0 * 2.0 * (
             + 0.5 * einsum("ik,jklm,lmab->ijab", g1a_adc0.oo, hf.oooo, t2)
             - 2.0 * einsum("jkab,lm,ilkm->ijab", t2, g1a_adc0.oo, hf.oooo)
@@ -146,15 +148,25 @@ def t2bar_oovv_adc3(exci, g1a_adc0, g2a_adc1):
 
     ttilde2 = 4.0 * (
         - 1.0 * einsum("ijkc,lc,klab->ijab", hf.ooov, u.ph, u.pphh)
-        + 1.0 * 2.0 * einsum("ikab,jlkc,lc->ijab", u.pphh, hf.ooov, u.ph).antisymmetrise(0, 1)
-        - 1.0 * 4.0 * einsum("jklb,kc,ilac->ijab", hf.ooov, u.ph, u.pphh).antisymmetrise(0, 1).antisymmetrise(2, 3)
+        + 1.0 * 2.0 * einsum(
+            "ikab,jlkc,lc->ijab", u.pphh, hf.ooov, u.ph
+        ).antisymmetrise(0, 1)
+        - 1.0 * 4.0 * einsum(
+            "jklb,kc,ilac->ijab", hf.ooov, u.ph, u.pphh
+        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     ttilde2.evaluate()
 
     ttilde3 = (
-        + 1.0 * 2.0 * einsum("ijbc,ac->ijab", hf.oovv, g1a_adc0.vv).antisymmetrise(2, 3)
-        - 1.0 * 2.0 * einsum("jkab,ik->ijab", hf.oovv, g1a_adc0.oo).antisymmetrise(0, 1)
-        + 1.0 * 4.0 * einsum("ia,jkbc,kc->ijab", u.ph, hf.oovv, u.ph).antisymmetrise(0, 1).antisymmetrise(2, 3)
+        + 1.0 * 2.0 * einsum(
+            "ijbc,ac->ijab", hf.oovv, g1a_adc0.vv
+        ).antisymmetrise(2, 3)
+        - 1.0 * 2.0 * einsum(
+            "jkab,ik->ijab", hf.oovv, g1a_adc0.oo
+        ).antisymmetrise(0, 1)
+        + 1.0 * 4.0 * einsum(
+            "ia,jkbc,kc->ijab", u.ph, hf.oovv, u.ph
+        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     ttilde3.evaluate()
 
@@ -162,44 +174,48 @@ def t2bar_oovv_adc3(exci, g1a_adc0, g2a_adc1):
     # TODO: intermediate x_lc t_jlbd?
     ttilde4 = (
         + 1.0 * 2.0 * (
-            - 2.0 * einsum("jkab,ickd,cd->ijab", t2, hf.ovov, g1a_adc0.vv) #1 ok
-            # - 2.0 * einsum("klab,ickd,jcld->ijab", t2, g2a_adc1.ovov, hf.ovov)
-            - 2.0 * einsum("ic,kd,jcld,klab->ijab", u.ph, u.ph, hf.ovov, t2) #18 anners
-            + 1.0 * einsum("ic,jkab,ld,lckd->ijab", u.ph, t2, u.ph, hf.ovov) #13 ok
-            + 1.0 * einsum("jkab,kc,ld,lcid->ijab", t2, u.ph, u.ph, hf.ovov) #14 ok
+            - 2.0 * einsum("jkab,ickd,cd->ijab", t2, hf.ovov, g1a_adc0.vv)
+            - 2.0 * einsum("ic,kd,jcld,klab->ijab", u.ph, u.ph, hf.ovov, t2)
+            + 1.0 * einsum("ic,jkab,ld,lckd->ijab", u.ph, t2, u.ph, hf.ovov)
+            + 1.0 * einsum("jkab,kc,ld,lcid->ijab", t2, u.ph, u.ph, hf.ovov)
         ).antisymmetrise(0, 1)
         + 1.0 * 2.0 * (
-            - 2.0 * einsum("ijcb,kalc,kl->ijab", t2, hf.ovov, g1a_adc0.oo) #2 ok
-            # - 2.0 * einsum("ijcd,kalc,kbld->ijab", t2, g2a_adc1.ovov, hf.ovov)
-            - 2.0 * einsum("ka,lc,kbld,ijcd->ijab", u.ph, u.ph, hf.ovov, t2) # 17 anners
-            + 1.0 * einsum("ka,ijbc,ld,kdlc->ijab", u.ph, t2, u.ph, hf.ovov) #11 ok
-            + 1.0 * einsum("ijbc,kc,ld,kdla->ijab", t2, u.ph, u.ph, hf.ovov) #12 ok
+            - 2.0 * einsum("ijcb,kalc,kl->ijab", t2, hf.ovov, g1a_adc0.oo)
+            - 2.0 * einsum("ka,lc,kbld,ijcd->ijab", u.ph, u.ph, hf.ovov, t2)
+            + 1.0 * einsum("ka,ijbc,ld,kdlc->ijab", u.ph, t2, u.ph, hf.ovov)
+            + 1.0 * einsum("ijbc,kc,ld,kdla->ijab", t2, u.ph, u.ph, hf.ovov)
         ).antisymmetrise(2, 3)
         + 1.0 * 4.0 * (
-            + 1.0 * einsum("ac,jdkc,ikbd->ijab", g1a_adc0.vv, hf.ovov, t2) #3 ok
-            - 1.0 * einsum("jckb,ikad,cd->ijab", hf.ovov, t2, g1a_adc0.vv) #4 ok
-            - 1.0 * einsum("ik,kclb,jlac->ijab", g1a_adc0.oo, hf.ovov, t2) #5 ok
-            + 1.0 * einsum("jckb,ilac,lk->ijab", hf.ovov, t2, g1a_adc0.oo) #6 ok
-            - 1.0 * einsum("ic,jckb,ka->ijab", u.ph, hf.ovov, rx) #7 ok
-            - 1.0 * einsum("jb,kc,lcid,klad->ijab", u.ph, u.ph, hf.ovov, t2) #8 ok
-            - 1.0 * einsum("ka,jckb,ic->ijab", u.ph, hf.ovov, rx) #9 ok
-            - 1.0 * einsum("jb,kc,lakd,ilcd->ijab", u.ph, u.ph, hf.ovov, t2) #10 ok
-            + 2.0 * einsum("ka,ickd,ld,jlbc->ijab", u.ph, hf.ovov, u.ph, t2) #15 ok
-            + 2.0 * einsum("ic,kcla,kd,jlbd->ijab", u.ph, hf.ovov, u.ph, t2) #15 ok
+            + 1.0 * einsum("ac,jdkc,ikbd->ijab", g1a_adc0.vv, hf.ovov, t2)
+            - 1.0 * einsum("jckb,ikad,cd->ijab", hf.ovov, t2, g1a_adc0.vv)
+            - 1.0 * einsum("ik,kclb,jlac->ijab", g1a_adc0.oo, hf.ovov, t2)
+            + 1.0 * einsum("jckb,ilac,lk->ijab", hf.ovov, t2, g1a_adc0.oo)
+            - 1.0 * einsum("ic,jckb,ka->ijab", u.ph, hf.ovov, rx)
+            - 1.0 * einsum("jb,kc,lcid,klad->ijab", u.ph, u.ph, hf.ovov, t2)
+            - 1.0 * einsum("ka,jckb,ic->ijab", u.ph, hf.ovov, rx)
+            - 1.0 * einsum("jb,kc,lakd,ilcd->ijab", u.ph, u.ph, hf.ovov, t2)
+            + 2.0 * einsum("ka,ickd,ld,jlbc->ijab", u.ph, hf.ovov, u.ph, t2)
+            + 2.0 * einsum("ic,kcla,kd,jlbd->ijab", u.ph, hf.ovov, u.ph, t2)
         ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     ttilde4.evaluate()
 
     ttilde5 = - 4.0 * (
         + 1.0 * einsum("kcab,kd,ijcd->ijab", hf.ovvv, u.ph, u.pphh)
-        + 1.0 * 2.0 * einsum("ijbc,kcad,kd->ijab", u.pphh, hf.ovvv, u.ph).antisymmetrise(2, 3)
-        + 1.0 * 4.0 * einsum("jcbd,kd,ikac->ijab", hf.ovvv, u.ph, u.pphh).antisymmetrise(0, 1).antisymmetrise(2, 3)
+        + 1.0 * 2.0 * einsum(
+            "ijbc,kcad,kd->ijab", u.pphh, hf.ovvv, u.ph
+        ).antisymmetrise(2, 3)
+        + 1.0 * 4.0 * einsum(
+            "jcbd,kd,ikac->ijab", hf.ovvv, u.ph, u.pphh
+        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     ttilde5.evaluate()
 
     ttilde6 = (
         - 1.0 * einsum("ijcd,abde,ce->ijab", t2, hf.vvvv, g1a_adc0.vv)
-        - 1.0 * 2.0 * einsum("ic,abcd,jkde,ke->ijab", u.ph, hf.vvvv, t2, u.ph).antisymmetrise(0, 1)
+        - 1.0 * 2.0 * einsum(
+            "ic,abcd,jkde,ke->ijab", u.ph, hf.vvvv, t2, u.ph
+        ).antisymmetrise(0, 1)
         - 1.0 * 2.0 * (
             + 0.5 * einsum("ac,bcde,ijde->ijab", g1a_adc0.vv, hf.vvvv, t2)
             - 2.0 * einsum("ijbc,de,adce->ijab", t2, g1a_adc0.vv, hf.vvvv)
@@ -210,11 +226,11 @@ def t2bar_oovv_adc3(exci, g1a_adc0, g2a_adc1):
         ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     ttilde6.evaluate()
-    # TODO: prefactors etc maybe wrong...
+
     ret = 0.5 * (
         hf.oovv
         + ttilde1 + ttilde2 + ttilde3 + ttilde4 + ttilde5 + ttilde6
-        + tbar_TD + tbar_rho 
+        + tbar_TD + tbar_rho
     ) / (2.0 * direct_sum("ia+jb->ijab", df_ia, df_ia).symmetrise(0, 1))
     return ret
 
@@ -285,8 +301,8 @@ def ampl_relaxed_dms_adc2(exci):
     g2a.oovv = (
         0.5 * (
             - 1.0 * t2
-            + 2.0 * einsum("ijcb,ca->ijab", t2, g1a_adc1.vv).antisymmetrise((2, 3))
-            - 2.0 * einsum("kjab,ki->ijab", t2, g1a_adc1.oo).antisymmetrise((0, 1))
+            + 2.0 * einsum("ijcb,ca->ijab", t2, g1a_adc1.vv).antisymmetrise(2, 3)
+            - 2.0 * einsum("kjab,ki->ijab", t2, g1a_adc1.oo).antisymmetrise(0, 1)
             - 4.0 * einsum(
                 "ia,jb->ijab", u.ph, ru_ov
             ).antisymmetrise((0, 1)).antisymmetrise((2, 3))
@@ -321,9 +337,7 @@ def ampl_relaxed_dms_adc3(exci):
     tD = mp.td2(b.oovv)
     rho = mp.mp2_diffdm
 
-    print("bar", 0.25 * t2bar.dot(hf.oovv))
-
-    # Table IX (10.1063/1.5085117) 
+    # Table IX (10.1063/1.5085117)
     g1a = g1a_adc1.copy()
     g1a.oo += (
         - 2.0 * einsum("jkab,ikab->ij", u.pphh, u.pphh)
@@ -335,7 +349,7 @@ def ampl_relaxed_dms_adc3(exci):
     )
     g1a.vv += (
         + 2.0 * einsum("ijac,ijbc->ab", u.pphh, u.pphh)
-        + 1.0 * 2.0 *(
+        + 1.0 * 2.0 * (
             + 1.0 * einsum("ijac,ijbc->ab", t2bar, t2)
             + 1.0 * einsum("ijac,ijbc->ab", tbarD, tD)
             + 0.5 * einsum("ia,ib->ab", rho_bar, rho.ov)
@@ -352,13 +366,17 @@ def ampl_relaxed_dms_adc3(exci):
         + 2.0 * einsum("ijab,klab->ijkl", u.pphh, u.pphh)
         + 0.5 * 2.0 * (
             + 2.0 * einsum("ijab,klab->ijkl", tbarD, t2)
-            + 0.5 * 2.0 * einsum("jm,imkl->ijkl", g1a_adc1.oo, tsq_oooo).antisymmetrise(0, 1)
-            + 1.0 * 2.0 * einsum("kc,ijbc,ma,lmab->ijkl", u.ph, t2, u.ph, t2).antisymmetrise(2, 3)
+            + 0.5 * 2.0 * einsum(
+                "jm,imab,klab->ijkl", g1a_adc1.oo, t2, t2
+            ).antisymmetrise(0, 1)
+            + 1.0 * 2.0 * einsum(
+                "kc,ijbc,ma,lmab->ijkl", u.ph, t2, u.ph, t2
+            ).antisymmetrise(2, 3)
             + 1.0 * 4.0 * (
                 + 1.0 * einsum("ik,jl->ijkl", rho.oo, g1a_adc1.oo)
                 - 1.0 * einsum("lajb,ia,kb->ijkl", tsq_ovov, u.ph, u.ph)
             ).antisymmetrise(0, 1).antisymmetrise(2, 3)
-        ).symmetrise([(0, 1), (2, 3)])
+        ).symmetrise([(0, 2), (1, 3)])
     )
     g2a.ooov = (
         - 2.0 * einsum("kb,ijab->ijka", u.ph, u.pphh)
@@ -380,7 +398,8 @@ def ampl_relaxed_dms_adc3(exci):
             + 1.0 * einsum("jkab,ik->ijab", tD + t2, g1a_adc1.oo)
         ).antisymmetrise(0, 1)
         - 1.0 * 4.0 * (
-            + 1.0 * einsum("ia,jb->ijab", u.ph, einsum("jkbc,kc->jb", tD, u.ph) + rx)
+            + 1.0 * einsum("ia,jb->ijab", u.ph,
+                           einsum("jkbc,kc->jb", tD, u.ph) + rx)
         ).antisymmetrise(0, 1).antisymmetrise(2, 3)
     )
     g2a.ovov = (
@@ -399,7 +418,7 @@ def ampl_relaxed_dms_adc3(exci):
             - 2.0 * einsum("jckb,ic,ka->iajb", tsq_ovov, u.ph, u.ph)
             + 0.5 * einsum("acbd,ic,jd->iajb", tsq_vvvv, u.ph, u.ph)
             + 0.5 * einsum("ikjl,ka,lb->iajb", tsq_oooo, u.ph, u.ph)
-        ).symmetrise([(0, 2), (1, 3)])  # TODO: symmetrise correct?
+        ).symmetrise([(0, 2), (1, 3)])
     )
     g2a.ovvv = (
         - 2.0 * einsum("ja,ijbc->iabc", u.ph, u.pphh)
@@ -420,15 +439,15 @@ def ampl_relaxed_dms_adc3(exci):
                 - 1.0 * einsum("be,aecd->abcd", g1a_adc1.vv, tsq_vvvv)
             ).antisymmetrise(0, 1)
             + 1.0 * 2.0 * (
-                + 1.0 * einsum("ia,ijcd,jkbe,ke->abcd", u.ph, t2, t2, u.ph)  # TODO: not sure...
+                + 1.0 * einsum("ia,ijcd,jkbe,ke->abcd", u.ph, t2, t2, u.ph)
             ).antisymmetrise(0, 1)
             + 1.0 * 4.0 * (
                 + 1.0 * einsum("bd,ac->abcd", rho.vv, g1a_adc1.vv)
                 - 1.0 * einsum("idjb,ia,jc->abcd", tsq_ovov, u.ph, u.ph)
             ).antisymmetrise(0, 1).antisymmetrise(2, 3)
-        ).symmetrise([(0, 1), (2, 3)])
+        ).symmetrise([(0, 2), (1, 3)])
     )
-    return g1a, g2a 
+    return g1a, g2a
 
 
 ### CVS ###
diff --git a/adcc/gradients/test_functionality_gradients.py b/adcc/gradients/test_functionality_gradients.py
index c4237417..827ee57c 100644
--- a/adcc/gradients/test_functionality_gradients.py
+++ b/adcc/gradients/test_functionality_gradients.py
@@ -71,10 +71,13 @@ def template_nuclear_gradient(self, molecule, basis, method, backend):
                 # check energy computed with unrelaxed densities
                 gs_corr = 0.0
                 if ee.method.level > 0:
-                    gs_corr = ee.ground_state.energy_correction(ee.method.level)
+                    # compute the ground state contribution
+                    # to the correlation energy
+                    gs_energy = ee.ground_state.energy(ee.method.level)
+                    gs_corr = gs_energy - ee.reference_state.energy_scf
                 assert_allclose(
                     gs_corr + ee.excitation_energy,
-                    grad._energy, atol=1e-8
+                    grad._energy, atol=1e-10
                 )
                 assert_allclose(
                     grad_fdiff[ee.index], grad.total, atol=1e-7,
diff --git a/adcc/testdata/dump_fdiff_gradient.py b/adcc/testdata/dump_fdiff_gradient.py
index 8ee58611..9c548dac 100644
--- a/adcc/testdata/dump_fdiff_gradient.py
+++ b/adcc/testdata/dump_fdiff_gradient.py
@@ -133,10 +133,11 @@ def main():
         "adc1",
         "adc2",
         "adc2x",
+        "adc3",
         "cvs-adc0",
         "cvs-adc1",
         "cvs-adc2",
-        "cvs-adc2x",  # TODO: broken
+        # "cvs-adc2x",  # TODO: broken
     ]
     molnames = [
         "h2o",
diff --git a/adcc/testdata/grad_dump.yml b/adcc/testdata/grad_dump.yml
index dd5967f0..d2d20eb5 100644
--- a/adcc/testdata/grad_dump.yml
+++ b/adcc/testdata/grad_dump.yml
@@ -9,184 +9,221 @@ h2o:
         core_orbitals: null
         n_singlets: 3
       energy:
-      - -75.34687593732802
-      - -75.28099897302934
-      - -75.27790714502395
+      - -75.34687593732811
+      - -75.28099897302941
+      - -75.27790714502405
       gradient:
-      - - - 0.05781772705813637
-          - 6.257323548197746e-10
-          - 0.04124695902282838
-        - - -0.0010630972392391413
-          - 4.3655745685100555e-10
-          - -0.0601992766969488
-        - - -0.05675463159423089
-          - -1.673470251262188e-10
-          - 0.01895231872185832
-      - - - 0.013116451358655468
-          - 1.9354047253727913e-09
-          - 0.009581870690453798
-        - - 0.051721489333431236
-          - -1.8189894035458565e-10
-          - -0.0873598225225578
-        - - -0.06483794018276967
-          - -7.8580342233181e-10
-          - 0.07777794692810858
-      - - - 0.035870219362550415
-          - 8.149072527885437e-10
-          - 0.025914354242559057
-        - - 0.007818771875463426
-          - 2.3283064365386963e-10
-          - -0.04966127932857489
-        - - -0.043688993180694524
-          - -3.710738383233547e-10
-          - 0.023746926133753732
+      - - - 0.05781772690534126
+          - 3.2741809263825417e-10
+          - 0.041246956439863425
+        - - -0.0010630962424329482
+          - 9.022187441587448e-10
+          - -0.060199278326763306
+        - - -0.05675463087391108
+          - 1.9063008949160576e-09
+          - 0.018952317521325313
+      - - - 0.013116452595568262
+          - 4.0745362639427185e-10
+          - 0.009581870828696992
+        - - 0.05172148926794762
+          - -6.475602276623249e-10
+          - -0.08735981993959285
+        - - -0.0648379422709695
+          - 1.7462298274040222e-10
+          - 0.07777794662979431
+      - - - 0.035870219457137864
+          - 4.2928149923682213e-10
+          - 0.02591435170324985
+        - - 0.007818772384780459
+          - 1.2078089639544487e-09
+          - -0.04966128067462705
+        - - -0.04368899230030365
+          - 2.2264430299401283e-09
+          - 0.0237469249550486
     adc1:
       config:
         conv_tol: 1.0e-10
         core_orbitals: null
         n_singlets: 3
       energy:
-      - -75.68543998437549
-      - -75.61931016176952
-      - -75.59868950258502
+      - -75.68543998437532
+      - -75.61931016176936
+      - -75.59868950258485
       gradient:
-      - - - 0.09274008955253521
-          - -2.2846506908535957e-09
-          - 0.06558011218294268
-        - - -0.002630220929859206
-          - -5.529727786779404e-10
-          - -0.09467176473117433
-        - - -0.09010986990324454
-          - 4.3655745685100555e-11
-          - 0.029091649295878597
-      - - - 0.1093179879244417
-          - -2.3283064365386963e-09
-          - 0.07809554620325798
-        - - -0.0066607077096705325
-          - -5.602487362921238e-10
+      - - - 0.09274009053478949
+          - -9.240466170012951e-10
+          - 0.06558011189918034
+        - - -0.0026302200931240804
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       config:
@@ -198,122 +235,85 @@ h2o:
       - -55.744231177685215
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       energy:
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     mp2:
       config:
         conv_tol: 1.0e-10
         core_orbitals: null
-      energy: -76.22940338787346
+      energy: -76.22940338787355
       gradient:
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   sto3g:
     adc0:
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@@ -321,111 +321,111 @@ h2o:
         core_orbitals: null
         n_singlets: 3
       energy:
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+        - - 0.04383796465117484
+          - 2.6921043172478676e-10
+          - -0.32756816265464295
+        - - -0.29579454003396677
+          - -5.456968210637569e-10
+          - 0.151130509802897
+      - - - 0.44204019877361134
           - -1.6007106751203537e-10
-          - 0.31597312460507965
-        - - -0.08205663971602917
-          - 1.1641532182693481e-10
-          - -0.35633136273827404
-        - - -0.359983559086686
-          - 1.3096723705530167e-10
-          - 0.040358238395128865
-      - - - 0.10246272881340701
-          - -8.003553375601768e-11
-          - 0.0714088877211907
-        - - 0.1196453020820627
-          - 8.731149137020111e-11
-          - -0.27684558805049164
-        - - -0.22210803066991502
-          - 1.8917489796876907e-10
-          - 0.20543670049664797
+          - 0.31597312413941836
+        - - -0.08205663986882428
+          - 2.6193447411060333e-10
+          - -0.35633136333490256
+        - - -0.35998355938500026
+          - -5.311449058353901e-10
+          - 0.04035823843150865
+      - - - 0.10246272853692062
+          - -9.458744898438454e-11
+          - 0.07140888737194473
+        - - 0.11964530187105993
+          - 2.837623469531536e-10
+          - -0.2768455888144672
+        - - -0.22210803085181396
+          - -4.802132025361061e-10
+          - 0.20543670067127096
     adc2:
       config:
         conv_tol: 1.0e-10
         core_orbitals: null
         n_singlets: 3
       energy:
-      - -74.52306494758527
-      - -74.42102314285333
-      - -74.39990473420056
+      - -74.52306494758524
+      - -74.4210231428533
+      - -74.39990473420053
       gradient:
-      - - - 0.27296630266937427
-          - 3.2014213502407074e-10
-          - 0.19153599665150978
-        - - 0.0437517139071133
-          - -3.7834979593753815e-10
-          - -0.3499776719036163
-        - - -0.3167180168675259
+      - - - 0.27296630301862024
+          - 1.964508555829525e-10
+          - 0.19153599717537872
+        - - 0.04375171427091118
+          - 3.8562575355172157e-10
+          - -0.3499776718817884
+        - - -0.31671801683842205
+          - 1.8917489796876907e-10
+          - 0.15844167445175117
+      - - - 0.4661114452901529
+          - 2.1827872842550278e-10
+          - 0.3327183580331621
+        - - -0.08526563921623165
+          - 4.656612873077393e-10
+          - -0.37705514822300756
+        - - -0.3808458057610551
+          - 1.382431946694851e-10
+          - 0.044336789804219734
+      - - - 0.12454020935547305
           - 1.5279510989785194e-10
-          - 0.1584416748592048
-      - - - 0.4661114449991146
-          - 3.4924596548080444e-10
-          - 0.3327183574583614
-        - - -0.08526563958730549
-          - -4.656612873077393e-10
-          - -0.3770551481138682
-        - - -0.380845805600984
-          - 9.458744898438454e-11
-          - 0.04433678997884272
-      - - - 0.12454020912264241
-          - 3.346940502524376e-10
-          - 0.08709251055552159
-        - - 0.115247637295397
-          - -4.001776687800884e-10
-          - -0.2941215331738931
-        - - -0.2397878465562826
-          - 5.820766091346741e-11
-          - 0.2070290221236064
+          - 0.08709251107939053
+        - - 0.11524763766647084
+          - 4.2928149923682213e-10
+          - -0.29412153316661716
+        - - -0.2397878467090777
+          - -2.9103830456733704e-11
+          - 0.20702902177436044
     adc2x:
       config:
         conv_tol: 1.0e-10
@@ -436,176 +436,176 @@ h2o:
       - -74.4421830098894
       - -74.4221092236318
       gradient:
-      - - - 0.2889574766231817
-          - 4.43833414465189e-10
-          - 0.2026268874978996
-        - - 0.0450652672079741
-          - -4.802132025361061e-10
-          - -0.36858359961479437
-        - - -0.33402274319087155
-          - -6.111804395914078e-10
-          - 0.16595671245886479
-      - - - 0.4846122054150328
+      - - - 0.2889574766741134
+          - 1.4551915228366852e-10
+          - 0.20262688743241597
+        - - 0.045065267200698145
+          - 4.3655745685100555e-11
+          - -0.3685835993819637
+        - - -0.3340227430453524
+          - -1.4551915228366852e-11
+          - 0.16595671254617628
+      - - - 0.48461220582248643
+          - 2.1100277081131935e-10
+          - 0.3459748471796047
+        - - -0.08685884004808031
+          - 6.548361852765083e-11
+          - -0.39460422148840735
+        - - -0.39775336504681036
+          - -8.003553375601768e-11
+          - 0.048629374672600534
+      - - - 0.1366148896777304
+          - 2.1827872842550278e-10
+          - 0.09541060922492761
+        - - 0.11530230973585276
+          - 5.093170329928398e-11
+          - -0.30678889842238277
+        - - -0.25191719870781526
+          - -4.3655745685100555e-11
+          - 0.2113782895321492
+    adc3:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -74.55090439658672
+      - -74.44714801129275
+      - -74.4242627370736
+      gradient:
+      - - - 0.2908625259224209
+          - -4.001776687800884e-10
+          - 0.2039448505747714
+        - - 0.04500434071087511
+          - -1.1641532182693481e-10
+          - -0.3704894050679286
+        - - -0.3358668661385309
           - 3.346940502524376e-10
-          - 0.345974847303296
-        - - -0.08685883981524967
-          - -2.837623469531536e-10
-          - -0.394604221721238
-        - - -0.39775336517050164
-          - -5.456968210637569e-10
-          - 0.048629374519805424
-      - - - 0.1366148895540391
-          - 3.4924596548080444e-10
-          - 0.09541060952324187
-        - - 0.11530231004144298
-          - -3.5652192309498787e-10
-          - -0.3067888987134211
-        - - -0.2519171988678863
-          - -6.330083124339581e-10
-          - 0.21137828942300985
+          - 0.16654455448588124
+      - - - 0.48658428593626013
+          - -4.656612873077393e-10
+          - 0.34738898534851614
+        - - -0.08571265437058173
+          - -8.003553375601768e-11
+          - -0.3983368489643908
+        - - -0.40087163097632583
+          - 3.637978807091713e-10
+          - 0.05094786360859871
+      - - - 0.13570507940312382
+          - -3.92901711165905e-10
+          - 0.09476317036023829
+        - - 0.11679784574516816
+          - -1.0186340659856796e-10
+          - -0.3079343543649884
+        - - -0.2525029244279722
+          - 3.41970007866621e-10
+          - 0.2131711840411299
     cvs-adc0:
       config:
         conv_tol: 1.0e-10
         core_orbitals: 1
         n_singlets: 3
       energy:
-      - -54.123082474404654
-      - -53.96000354314297
+      - -54.12308247440466
+      - -53.96000354314296
       gradient:
-      - - - 0.1367042287674849
+      - - - 0.13670422898576362
+          - 4.220055416226387e-10
+          - 0.09585740162583534
+        - - 0.09903088509599911
+          - -2.546585164964199e-10
+          - -0.284258487423358
+        - - -0.23573511330323527
+          - 3.5652192309498787e-10
+          - 0.18840108531730948
+      - - - 0.4100968398124678
+          - 3.5652192309498787e-10
+          - 0.2924419815244619
+        - - -0.07108191118459217
           - -1.7462298274040222e-10
-          - 0.09585740158945555
-        - - 0.09903088501596358
-          - 1.5279510989785194e-10
-          - -0.2842584869504208
-        - - -0.23573511405993486
-          - -1.8917489796876907e-10
-          - 0.18840108578297077
-      - - - 0.4100968395359814
-          - -1.6007106751203537e-10
-          - 0.29244198137166677
-        - - -0.0710819112646277
-          - 0.0
-          - -0.3370177820834215
-        - - -0.33901492862787563
-          - -1.0186340659856796e-10
-          - 0.04457580095913727
+          - -0.3370177824544953
+        - - -0.3390149278129684
+          - 3.128661774098873e-10
+          - 0.04457580037706066
     cvs-adc1:
       config:
         conv_tol: 1.0e-10
         core_orbitals: 1
         n_singlets: 3
       energy:
-      - -54.853544136644196
-      - -54.79419426319791
+      - -54.85354413664419
+      - -54.7941942631979
       gradient:
-      - - - 0.2044143290258944
-          - 6.548361852765083e-11
-          - 0.14198894443688914
-        - - 0.03388333924522158
-          - 3.637978807091713e-11
-          - -0.2622227990432293
-        - - -0.23829766733251745
-          - 1.5279510989785194e-10
-          - 0.12023385446082102
-      - - - 0.3112917276157532
-          - 5.820766091346741e-11
-          - 0.22435429701727116
-        - - -0.030362784207682125
-          - 6.548361852765083e-11
-          - -0.2915527687073336
-        - - -0.2809289423385053
-          - 2.546585164964199e-10
-          - 0.06719847139902413
+      - - - 0.20441432864026865
+          - -2.0372681319713593e-10
+          - 0.14198894474975532
+        - - 0.03388333945622435
+          - -2.9103830456733704e-10
+          - -0.2622227993415436
+        - - -0.23829766743438086
+          - -2.9831426218152046e-10
+          - 0.12023385422071442
+      - - - 0.31129172734654276
+          - -8.731149137020111e-11
+          - 0.22435429733013734
+        - - -0.03036278401123127
+          - -3.637978807091713e-10
+          - -0.2915527691147872
+        - - -0.28092894267319934
+          - -3.128661774098873e-10
+          - 0.06719847115891753
     cvs-adc2:
       config:
         conv_tol: 1.0e-10
         core_orbitals: 1
         n_singlets: 3
       energy:
-      - -54.9890358908465
-      - -54.90586009813954
+      - -54.989035890846495
+      - -54.905860098139534
       - -53.1668568155216
       gradient:
-      - - - 0.23872009398473892
-          - -5.093170329928398e-11
-          - 0.1671009850615519
-        - - 0.03348872328933794
-          - -3.346940502524376e-10
-          - -0.2989140240242705
-        - - -0.2722088164737215
-          - 9.458744898438454e-11
-          - 0.13181303935562028
-      - - - 0.36193002229993
-          - -1.4551915228366852e-11
-          - 0.2592484420310939
-        - - -0.04305156655027531
+      - - - 0.23872009358456125
+          - -3.8562575355172157e-10
+          - 0.1671009848068934
+        - - 0.03348872340575326
+          - -2.1100277081131935e-10
+          - -0.29891402418434154
+        - - -0.27220881724497303
+          - 5.093170329928398e-11
+          - 0.13181303915916942
+      - - - 0.361930021950684
+          - -4.220055416226387e-10
+          - 0.25924844172550365
+        - - -0.04305156636110041
           - -3.2014213502407074e-10
-          - -0.32641973995487206
-        - - -0.31887845506571466
-          - 5.820766091346741e-11
-          - 0.0671712983676116
-      - - - 0.30556880177755374
-          - 4.3655745685100555e-11
-          - 0.21378263940277975
-        - - 0.19212377647636458
-          - -2.6921043172478676e-10
-          - -0.5935662729025353
-        - - -0.4976925775699783
-          - 5.820766091346741e-11
-          - 0.3797836341691436
-    cvs-adc2x:
-      config:
-        conv_tol: 1.0e-10
-        core_orbitals: 1
-        n_singlets: 3
-      energy:
-      - -55.08829803906556
-      - -54.99453129167
-      - -54.266903715983545
-      gradient:
-      - - - 0.2788499654925545
-          - 2.764863893389702e-10
-          - 0.19537103179754922
-        - - 0.030986502642917912
-          - 2.6921043172478676e-10
-          - -0.337843508052174
-        - - -0.3098364674151526
-          - 4.001776687800884e-10
-          - 0.1424724758908269
-      - - - 0.41212538185936864
-          - 3.2014213502407074e-10
-          - 0.29478439582453575
-        - - -0.053034814074635506
-          - 2.9103830456733704e-10
-          - -0.36559760738600744
-        - - -0.3590905670862412
-          - 2.6921043172478676e-10
-          - 0.07081321117584594
-      - - - 0.6789990336983465
-          - 1.7462298274040222e-10
-          - 0.47360565974668134
-        - - -0.01937482458743034
-          - 3.055902197957039e-10
-          - -0.6864346684742486
-        - - -0.659624208281457
-          - 3.8562575355172157e-10
-          - 0.21282900838559726
+          - -0.3264197400130797
+        - - -0.3188784557278268
+          - 7.275957614183426e-11
+          - 0.06717129818571266
+      - - - 0.30556880148651544
+          - -4.220055416226387e-10
+          - 0.21378263917722506
+        - - 0.19212377665098757
+          - -3.2014213502407074e-10
+          - -0.5935662729316391
+        - - -0.4976925785158528
+          - 2.1827872842550278e-11
+          - 0.3797836338781053
     mp2:
       config:
         conv_tol: 1.0e-10
         core_orbitals: null
-      energy: -74.99357808910256
+      energy: -74.99357808910254
       gradient:
-      - - 0.09648089333495591
-        - -2.3283064365386963e-10
-        - 0.06886449054582044
-      - - -0.026183462541666813
-        - 4.511093720793724e-10
-        - -0.06597386261273641
-      - - -0.070297431324434
-        - 8.003553375601768e-11
-        - -0.0028906283841934055
+      - - 0.096480893320404
+        - -2.764863893389702e-10
+        - 0.06886449074954726
+      - - -0.02618346233794
+        - 1.964508555829525e-10
+        - -0.06597386256908067
+      - - -0.07029743114981102
+        - 8.731149137020111e-11
+        - -0.0028906281804665923
   xyz: "\n    O 0 0 0\n    H 0 0 1.795239827225189\n    H 1.693194615993441 0 -0.599043184453037\n\
     \    "
 methods:
@@ -614,9 +614,9 @@ methods:
 - adc1
 - adc2
 - adc2x
+- adc3
 - cvs-adc0
 - cvs-adc1
 - cvs-adc2
-- cvs-adc2x
 molecules:
 - h2o