From 51115ed018a94b337e17a2516859240ca88fd1d6 Mon Sep 17 00:00:00 2001 From: Maximilian Scheurer Date: Mon, 21 Feb 2022 16:08:28 +0100 Subject: [PATCH] fix cvs-adc2x gradients --- adcc/gradients/TwoParticleDensityMatrix.py | 7 +- adcc/gradients/__init__.py | 7 +- adcc/gradients/amplitude_response.py | 6 +- adcc/gradients/orbital_response.py | 11 +- adcc/testdata/dump_fdiff_gradient.py | 5 +- adcc/testdata/grad_dump.yml | 995 +++++++++++---------- 6 files changed, 545 insertions(+), 486 deletions(-) diff --git a/adcc/gradients/TwoParticleDensityMatrix.py b/adcc/gradients/TwoParticleDensityMatrix.py index bffdaa28..441d4337 100644 --- a/adcc/gradients/TwoParticleDensityMatrix.py +++ b/adcc/gradients/TwoParticleDensityMatrix.py @@ -58,11 +58,12 @@ def __init__(self, spaces): ] if self.mospaces.has_core_occupied_space: self.blocks += [ - b.cccc, b.ococ, b.oooo, b.cvcv, + b.cccc, b.ococ, b.cvcv, b.ocov, b.cccv, b.cocv, b.ocoo, b.ccco, b.occv, b.ccvv, b.ocvv, - b.vvvv, ] + # make sure we didn't add any block twice! + assert len(list(set(self.blocks))) == len(self.blocks) self._tensors = {} @property @@ -223,7 +224,7 @@ def to_ao_basis(self, refstate_or_coefficients=None): if not hasattr(self, "reference_state"): raise ValueError("Argument reference_state is required if no " "reference_state is stored in the " - "OneParticleOperator") + "TwoParticleDensityMatrix") return self.__transform_to_ao(self.reference_state) else: raise TypeError("Argument type not supported.") diff --git a/adcc/gradients/__init__.py b/adcc/gradients/__init__.py index 875684a8..47b47bc5 100644 --- a/adcc/gradients/__init__.py +++ b/adcc/gradients/__init__.py @@ -159,7 +159,8 @@ def nuclear_gradient(excitation_or_mp): if hf.has_core_occupied_space: delta_IJ = hf.density.cc - g2_hf.oooo = -0.25 * einsum("ik,jl->ijkl", delta_ij, delta_ij) + g2_hf.oooo = 0.25 * (- einsum("li,jk->ijkl", delta_ij, delta_ij) + + einsum("ki,jl->ijkl", delta_ij, delta_ij)) g2_hf.cccc = -0.5 * einsum("IK,JL->IJKL", delta_IJ, delta_IJ) g2_hf.ococ = -1.0 * einsum("ik,JL->iJkL", delta_ij, delta_IJ) @@ -168,9 +169,7 @@ def nuclear_gradient(excitation_or_mp): + einsum("ik,JL->iJkL", delta_ij, g1o.cc + 2.0 * delta_IJ) + einsum("ik,JL->iJkL", g1o.oo, delta_IJ) ) - g2_oresp.oooo = 0.25 * ( - einsum("ik,jl->ijkl", delta_ij, g1o.oo + delta_ij) - ) + g2_oresp.oooo = einsum("ij,kl->kilj", delta_ij, g1o.oo) g2_oresp.ovov = einsum("ij,ab->iajb", delta_ij, g1o.vv) g2_oresp.cvcv = einsum("IJ,ab->IaJb", delta_IJ, g1o.vv) g2_oresp.ocov = 2 * einsum("ik,Ja->iJka", delta_ij, g1o.cv) diff --git a/adcc/gradients/amplitude_response.py b/adcc/gradients/amplitude_response.py index 9e0447b5..7f9f37bc 100644 --- a/adcc/gradients/amplitude_response.py +++ b/adcc/gradients/amplitude_response.py @@ -642,11 +642,7 @@ def ampl_relaxed_dms_cvs_adc2x(exci): g2a.ccvv = - 1.0 * t2ccvv g2a.ocvv = - 1.0 * t2ocvv g2a.ococ = 1.0 * einsum("iJab,kLab->iJkL", u.pphh, u.pphh) - g2a.vvvv = 1.0 * einsum("iJcd,iJab->abcd", u.pphh, u.pphh) - - # TODO: remove - # g2a.ococ *= 0.0 - # g2a.vvvv *= 0.0 + g2a.vvvv = 2.0 * einsum("iJcd,iJab->abcd", u.pphh, u.pphh) g1a.co = ( - 1.0 * einsum('JbKc,ibKc->Ji', g2a.cvcv, hf.ovcv) diff --git a/adcc/gradients/orbital_response.py b/adcc/gradients/orbital_response.py index 0b1b2ab0..97c5fef9 100644 --- a/adcc/gradients/orbital_response.py +++ b/adcc/gradients/orbital_response.py @@ -33,7 +33,6 @@ def orbital_response_rhs(hf, g1a, g2a): response given amplitude-relaxed density matrices (method-specific) """ # TODO: only add non-zero blocks to equations! - if hf.has_core_occupied_space: ret_ov = -1.0 * ( + 2.0 * einsum("JiKa,JK->ia", hf.cocv, g1a.cc) @@ -78,7 +77,7 @@ def orbital_response_rhs(hf, g1a, g2a): + 2.0 * einsum('kJIb,kJab->Ia', g2a.occv, hf.ocvv) - 1.0 * einsum('abcd,Ibcd->Ia', g2a.vvvv, hf.cvvv) # cvs-adc2x - 2.0 * einsum('jakb,jIkb->Ia', g2a.ovov, hf.ocov) # cvs-adc2x - - 2.0 * einsum('jIlK,lKja->Ia', g2a.ococ, hf.ocov) # cvs-adc2x + + 2.0 * einsum('jIlK,lKja->Ia', g2a.ococ, hf.ocov) # cvs-adc2x ) ret = AmplitudeVector(cv=ret_cv, ov=ret_ov) else: @@ -112,7 +111,6 @@ def orbital_response_rhs(hf, g1a, g2a): def energy_weighted_density_matrix(hf, g1o, g2a): if hf.has_core_occupied_space: - # CVS-ADC0, CVS-ADC1, CVS-ADC2 w = OneParticleOperator(hf) w.cc = - 0.5 * ( + einsum("JKab,IKab->IJ", g2a.ccvv, hf.ccvv) @@ -295,13 +293,6 @@ def __matmul__(self, lam): ret = AmplitudeVector(cv=ret_cv, ov=ret_ov) else: ret = AmplitudeVector(ov=ret_ov) - # TODO: generalize once other solvent methods are available - if self.hf.environment == "pe": - # PE contribution to the orbital Hessian - ops = self.hf.operators - dm = OneParticleOperator(self.hf, is_symmetric=True) - dm.ov = lam.ov - ret += ops.pe_induction_elec(dm).ov return evaluate(ret) diff --git a/adcc/testdata/dump_fdiff_gradient.py b/adcc/testdata/dump_fdiff_gradient.py index 9c548dac..8bbb2567 100644 --- a/adcc/testdata/dump_fdiff_gradient.py +++ b/adcc/testdata/dump_fdiff_gradient.py @@ -36,9 +36,6 @@ prefactors_5p = np.array([1.0, -8.0, 8.0, -1.0]) / 12.0 multipliers_5p = [-2, -1, 1, 2] -# prefactors_9p = [1. / 280., -4. / 105., 1. / 5., -4. / 5., -# 4. / 5., -1. / 5., 4. / 105., -1. / 280.] -# multipliers_9p = [-4., -3., - 2., -1., 1., 2., 3., 4.] @dataclass @@ -137,7 +134,7 @@ def main(): "cvs-adc0", "cvs-adc1", "cvs-adc2", - # "cvs-adc2x", # TODO: broken + "cvs-adc2x", ] molnames = [ "h2o", diff --git a/adcc/testdata/grad_dump.yml b/adcc/testdata/grad_dump.yml index d2d20eb5..fdbb29f3 100644 --- a/adcc/testdata/grad_dump.yml +++ b/adcc/testdata/grad_dump.yml @@ -9,311 +9,348 @@ h2o: core_orbitals: null n_singlets: 3 energy: - - -75.34687593732811 - - -75.28099897302941 - - -75.27790714502405 + - -75.34687593732814 + - -75.28099897302944 + - -75.27790714502407 gradient: - - - - 0.05781772690534126 + - - - 0.05781772528280271 + - 4.874891601502895e-10 + - 0.041246954424423166 + - - -0.0010630969700287096 + - -9.240466170012951e-10 + - -0.06019927749002818 + - - -0.05675463066290831 + - -1.1641532182693481e-10 + - 0.01895231698290445 + - - - 0.013116452304529957 + - 6.83940015733242e-10 + - 0.00958187114156317 + - - 0.05172148980636848 + - -6.111804395914078e-10 + - -0.08735982092912309 + - - -0.0648379419799312 - 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 + - 0.07777794574212749 + - - - 0.035870217536285054 + - 5.238689482212067e-10 + - 0.025914349425875116 + - - 0.007818772057362366 + - -7.712515071034431e-10 + - -0.04966128012893023 + - - -0.04368899213295663 + - -1.2369127944111824e-10 + - 0.023746924358420074 adc1: config: conv_tol: 1.0e-10 core_orbitals: null n_singlets: 3 energy: - - -75.68543998437532 - - -75.61931016176936 - - -75.59868950258485 + - -75.68543998437553 + - -75.61931016176958 + - -75.59868950258506 gradient: - - - - 0.09274009053478949 - - -9.240466170012951e-10 - - 0.06558011189918034 - - - -0.0026302200931240804 - - 1.0186340659856796e-09 - - -0.09467176448379178 - - - -0.09010987027431838 - - -6.83940015733242e-10 - - 0.02909164885932114 - - - - 0.10931798897217959 - - -8.221832104027271e-10 - - 0.078095546028635 - - - -0.006660707054834347 - - 1.0550138540565968e-09 - - -0.10735300996020669 - - - -0.10265728181548184 - - -7.566995918750763e-10 - - 0.029257460359076504 - - - - 0.01167026567418361 - - 1.1568772606551647e-09 - - 0.008451193309156224 - - - 0.056844835431547835 - - 7.421476766467094e-10 - - -0.09296221967088059 - - - -0.06851509937405353 - - -1.1496013030409813e-09 - - 0.08451102519757114 + - - - 0.09274009174259845 + - -3.710738383233547e-10 + - 0.06558011179731693 + - - -0.0026302209444111213 + - -7.8580342233181e-10 + - -0.09467176307953196 + - - -0.09010987122746883 + - 3.2014213502407074e-10 + - 0.029091648255416658 + - - - 0.1093179901217809 + - -5.020410753786564e-10 + - 0.07809554580308031 + - - -0.0066607078042579815 + - -8.658389560878277e-10 + - -0.10735300851229113 + - - -0.10265728260128526 + - 3.2741809263825417e-10 + - 0.02925745970424032 + - - - 0.011670264728309121 + - -6.184563972055912e-10 + - 0.008451193192740902 + - - 0.056844834733055905 + - -5.748006515204906e-10 + - -0.09296221970726037 + - - -0.06851509986881865 + - 2.6193447411060333e-10 + - 0.08451102460094262 adc2: config: conv_tol: 1.0e-10 core_orbitals: null n_singlets: 3 energy: - - -75.9296754082655 - - -75.85499790115733 - - -75.84309170418106 + - -75.92967540826552 + - -75.85499790115736 + - -75.84309170418109 gradient: - - - - 0.11448501809354639 - - -1.1496013030409813e-09 - - 0.08113867529755225 - - - -0.008900642889784649 - - -3.637978807091713e-11 - - -0.10905679840652738 - - - -0.10558437401778065 - - -2.837623469531536e-10 - - 0.02791811802308075 - - - - 0.1131814870168455 - - -1.3169483281672e-09 - - 0.08065583834832069 - - - -0.0044726152045768686 - - 4.3655745685100555e-11 - - -0.11437428731733235 - - - -0.10870887064811541 - - -3.128661774098873e-10 - - 0.03371844370121835 - - - - 0.022055651032133028 - - -1.4260876923799515e-09 - - 0.01590312836196972 - - - 0.05098412500228733 - - 7.275957614183426e-11 - - -0.09580103961343411 - - - -0.07303977584524546 - - -5.165929906070232e-10 - - 0.07989790782448836 + - - - 0.11448501707491232 + - 2.6921043172478676e-10 + - 0.0811386758723529 + - - -0.008900643239030614 + - -1.3096723705530167e-09 + - -0.10905679770075949 + - - -0.10558437492727535 + - -8.221832104027271e-10 + - 0.02791811930364929 + - - - 0.11318148599821143 + - 5.165929906070232e-10 + - 0.08065583915595198 + - - -0.004472615561098792 + - -1.5061232261359692e-09 + - -0.11437428669159999 + - - -0.10870887131022755 + - -9.022187441587448e-10 + - 0.03371844478533603 + - - - 0.022055651315895375 + - 5.093170329928398e-10 + - 0.015903127823548857 + - - 0.05098412442748668 + - -3.637978807091713e-10 + - -0.09580103922780836 + - - -0.07303977650008164 + - -9.74978320300579e-10 + - 0.07989790882129455 adc2x: config: conv_tol: 1.0e-10 core_orbitals: null n_singlets: 3 energy: - - -75.94713027654686 - - -75.87072120070411 - - -75.8606904664802 + - -75.94713027654679 + - -75.87072120070404 + - -75.86069046648012 gradient: - - - - 0.12108468737278599 - - 3.5652192309498787e-10 - - 0.08575623746583005 - - - -0.00893019756040303 - - -9.89530235528946e-10 - - -0.11596749575255672 - - - -0.11215448959410423 - - -1.2369127944111824e-10 - - 0.030211256875190884 - - - - 0.12104129993531387 - - 6.039044819772243e-10 + - - - 0.12108468873339007 + - -4.3655745685100555e-10 + - 0.08575623775686836 + - - -0.008930197262088768 + - 5.311449058353901e-10 + - -0.11596749658201588 + - - -0.1121544912821264 + - 1.1641532182693481e-10 + - 0.030211256780603435 + - - - 0.12104130167426774 + - -6.111804395914078e-10 - 0.08622117596678436 - - - -0.005538591824006289 - - -1.1350493878126144e-09 - - -0.12121302656305488 - - - -0.11550270780571736 - - 5.820766091346741e-11 - - 0.03499184886459261 - - - - 0.027651791664538905 - - 8.512870408594608e-10 - - 0.019813940722087864 - - - 0.05061761011893395 + - - -0.0055385914602084085 - 4.43833414465189e-10 - - -0.10117346070910571 - - - -0.07826940130325966 - - 2.3283064365386963e-10 - - 0.08135951995063806 + - -0.12121302742161788 + - - -0.11550270972657017 + - -2.1827872842550278e-11 + - 0.03499184887186857 + - - - 0.02765179195557721 + - -8.221832104027271e-10 + - 0.01981394043104956 + - - 0.05061761049728375 + - 1.964508555829525e-10 + - -0.10117346297192853 + - - -0.07826940194354393 + - -1.4551915228366852e-11 + - 0.08135951845906675 adc3: config: conv_tol: 1.0e-10 core_orbitals: null n_singlets: 3 energy: - - -75.9285783500615 - - -75.8546333440395 - - -75.84167671840466 + - -75.92857835006136 + - -75.85463334403936 + - -75.8416767184045 gradient: - - - - 0.11627274371130625 - - 1.673470251262188e-09 - - 0.08230358791479375 - - - -0.006295582810707856 - - 3.92901711165905e-10 - - -0.11453791718668072 - - - -0.10997716135170776 - - -9.604264050722122e-10 - - 0.03223432630329626 - - - - 0.12384291545458836 - - 1.5425030142068863e-09 - - 0.0882510380979511 - - - -0.006875615137687419 - - 3.4924596548080444e-10 - - -0.1223434514249675 - - - -0.1169673006006633 - - -9.822542779147625e-10 - - 0.03409241016197484 - - - - 0.025808624421188142 - - -1.6007106751203537e-10 - - 0.01846984199801227 - - - 0.05330723668157589 - - 2.473825588822365e-10 - - -0.1029805622601998 - - - -0.0791158616921166 - - -1.229636836796999e-09 - - 0.08451071724266512 + - - - 0.11627274413331179 + - 1.5279510989785194e-10 + - 0.08230358945729677 + - - -0.0062955816320027225 + - 1.3169483281672e-09 + - -0.11453791825624648 + - - -0.10997716193378437 + - -4.511093720793724e-10 + - 0.03223432599043008 + - - - 0.12384291592752561 + - 1.5279510989785194e-10 + - 0.08825103987328475 + - - -0.0068756141408812255 + - 1.5279510989785194e-09 + - -0.12234345237811795 + - - -0.11696730140829459 + - -3.4924596548080444e-10 + - 0.034092410023731645 + - - - 0.025808625665376894 + - 2.3283064365386963e-10 + - 0.018469844020728488 + - - 0.05330723743099952 + - -1.0913936421275139e-10 + - -0.10298056300962344 + - - -0.07911586262343917 + - -2.9831426218152046e-10 + - 0.08451071725721704 cvs-adc0: config: conv_tol: 1.0e-10 core_orbitals: 1 n_singlets: 3 energy: - - -55.29234315857762 - - -55.223374366273546 - - -54.667166206322406 + - -55.292343158577694 + - -55.223374366273625 + - -54.66716620632248 gradient: - - - - -0.01364794644905487 - - -1.4551915228366852e-11 - - -0.00933599537529517 - - - 0.005706506060960237 - - -1.7462298274040222e-10 - - 0.006095205535530113 - - - 0.007941438860143535 - - 2.1100277081131935e-10 - - 0.003240785052184947 - - - - -0.03559545424650423 - - -1.6007106751203537e-10 - - -0.02466860027925577 - - - 0.014588374950108118 - - -7.275957614183426e-11 - - 0.016633203136734664 - - - 0.02100707723002415 - - 2.9103830456733704e-10 - - 0.008035392405872699 - - - - 0.2956047719635535 - - -8.731149137020111e-11 - - 0.20220450891793007 - - - -0.11422410366503755 - - -1.3096723705530167e-10 - - -0.14526787615614012 - - - -0.18138067025574856 - - 2.473825588822365e-10 - - -0.05693663733109133 + - - - -0.013647945859702304 + - 1.4551915228366852e-10 + - -0.00933599448762834 + - - 0.005706506090064067 + - -1.0913936421275139e-10 + - 0.006095208431361243 + - - 0.007941439107526094 + - -1.3969838619232178e-09 + - 0.0032407850812887773 + - - - -0.035595453533460386 + - 1.4551915228366852e-10 + - -0.024668599537108094 + - - 0.014588375299354084 + - -4.3655745685100555e-11 + - 0.016633205843390897 + - - 0.021007077339163516 + - -1.7171259969472885e-09 + - 0.008035392456804402 + - - - 0.2956047726838733 + - 1.0913936421275139e-10 + - 0.20220450959459413 + - - -0.11422410346858669 + - -5.093170329928398e-11 + - -0.1452678733767243 + - - -0.1813806700229179 + - -1.5279510989785194e-09 + - -0.05693663722922793 cvs-adc1: config: conv_tol: 1.0e-10 core_orbitals: 1 n_singlets: 3 energy: - - -55.76235801207001 - - -55.744231177685215 - - -55.23885575129546 + - -55.76235801206997 + - -55.744231177685194 + - -55.23885575129541 gradient: - - - - 0.11375777773355367 - - -8.149072527885437e-10 - - 0.07506357444799505 - - - -0.00623249256022973 - - -1.7462298274040222e-10 - - -0.10649733465106692 - - - -0.10752528410375817 - - 1.0331859812140465e-09 - - 0.03143375746731181 - - - - 0.1367510933050653 - - -5.966285243630409e-10 - - 0.10287793751922436 - - - -0.010133748408406973 - - 1.964508555829525e-10 - - -0.13692998980695847 - - - -0.12661734437278938 - - 6.912159733474255e-10 - - 0.03405204997397959 - - - - -0.03586818584881257 + - - - 0.11375777859939262 + - -8.512870408594608e-10 + - 0.07506357584497891 + - - -0.006232492676645052 - -3.7834979593753815e-10 - - -0.025053270866919775 - - - 0.028073501482140273 - - 3.055902197957039e-10 - - -0.001954444458533544 - - - 0.007794684926921036 - 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0.09585740147304023 + - - 0.099030884943204 + - -2.1827872842550278e-11 + - -0.28425848623737693 + - - -0.2357351133323391 + - 3.710738383233547e-10 + - 0.18840108499716735 + - - - 0.4100968394195661 + - 2.1827872842550278e-11 + - 0.29244198125525145 + - - -0.07108191122097196 + - -1.4551915228366852e-11 + - -0.3370177813776536 + - - -0.33901492790755583 + - 4.001776687800884e-10 + - 0.044575800180609804 cvs-adc1: config: conv_tol: 1.0e-10 core_orbitals: 1 n_singlets: 3 energy: - - -54.85354413664419 - - -54.7941942631979 + - -54.853544136644274 + - -54.79419426319798 gradient: - - - - 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 + - - - 0.20441432919324143 + - -8.003553375601768e-11 + - 0.14198894445871701 + - - 0.033883339710882865 + - -3.637978807091713e-11 + - -0.2622227989413659 + - - -0.23829766741982894 + - 2.6921043172478676e-10 + - 0.12023385486827465 + - - - 0.31129172784858383 + - -2.9103830456733704e-11 + - 0.2243542971118586 + - - -0.0303627838002285 + - 1.8189894035458565e-10 + - -0.2915527685399866 + - - -0.2809289424258168 + - 1.8189894035458565e-10 + - 0.06719847192289308 cvs-adc2: config: conv_tol: 1.0e-10 core_orbitals: 1 n_singlets: 3 energy: - - -54.989035890846495 - - -54.905860098139534 - - -53.1668568155216 + - -54.9890358908465 + - -54.90586009813954 + - -53.166856815521605 gradient: - - - - 0.23872009358456125 - - -3.8562575355172157e-10 - - 0.1671009848068934 - - - 0.03348872340575326 + - - - 0.23872009411570616 - -2.1100277081131935e-10 - - -0.29891402418434154 - - - -0.27220881724497303 - - 5.093170329928398e-11 - - 0.13181303915916942 - - - - 0.361930021950684 - - -4.220055416226387e-10 - - 0.25924844172550365 - - - -0.04305156636110041 - - -3.2014213502407074e-10 - - -0.3264197400130797 - - - -0.3188784557278268 - - 7.275957614183426e-11 - - 0.06717129818571266 - - - - 0.30556880148651544 - - -4.220055416226387e-10 - - 0.21378263917722506 - - - 0.19212377665098757 - - -3.2014213502407074e-10 - - -0.5935662729316391 - - - -0.4976925785158528 + - 0.16710098539624596 + - - 0.03348872323840624 - 2.1827872842550278e-11 - - 0.3797836338781053 + - -0.2989140241552377 + - - -0.2722088172158692 + - 1.382431946694851e-10 + - 0.13181303883902729 + - - - 0.3619300224163453 + - -1.8917489796876907e-10 + - 0.2592484421329573 + - - -0.043051566535723396 + - 2.9103830456733704e-11 + - -0.32641974009311525 + - - -0.3188784558151383 + - 1.0913936421275139e-10 + - 0.06717129778553499 + - - - 0.305568802075868 + - -7.275957614183426e-11 + - 0.2137826394100557 + - - 0.19212377652729629 + - -2.9103830456733704e-11 + - -0.5935662732081255 + - - -0.4976925785013009 + - 2.1100277081131935e-10 + - 0.3797836334706517 + cvs-adc2x: + config: + conv_tol: 1.0e-10 + core_orbitals: 1 + n_singlets: 3 + energy: + - -55.088298039065506 + - -54.994531291669944 + - -54.2669037159835 + gradient: + - - - 0.2788499654343468 + - -2.837623469531536e-10 + - 0.1953710318848607 + - - 0.03098650255560642 + - 1.0186340659856796e-10 + - -0.33784350837231614 + - - -0.3098364676698111 + - 0.0 + - 0.14247247627645265 + - - - 0.4121253816483659 + - 5.820766091346741e-11 + - 0.294784395955503 + - - -0.05303481388546061 + - 5.820766091346741e-11 + - -0.3655976077716332 + - - -0.35909056740638334 + - -1.2369127944111824e-10 + - 0.07081321149598807 + - - - 0.6789990334727918 + - -3.637978807091713e-11 + - 0.47360565971030155 + - - -0.01937482443463523 + - 8.731149137020111e-11 + - -0.6864346689326339 + - - -0.6596242086015991 + - -1.0913936421275139e-10 + - 0.21282900864753174 mp2: config: conv_tol: 1.0e-10 core_orbitals: null - energy: -74.99357808910254 + energy: -74.9935780891026 gradient: - - - 0.096480893320404 - - -2.764863893389702e-10 - - 0.06886449074954726 - - - -0.02618346233794 - - 1.964508555829525e-10 - - -0.06597386256908067 - - - -0.07029743114981102 - - 8.731149137020111e-11 - - -0.0028906281804665923 + - - 0.09648089343681931 + - -1.964508555829525e-10 + - 0.0688644905021647 + - - -0.026183462374319788 + - -1.5279510989785194e-10 + - -0.06597386238718173 + - - -0.07029743081511697 + - -2.9103830456733704e-10 + - -0.0028906279840157367 xyz: "\n O 0 0 0\n H 0 0 1.795239827225189\n H 1.693194615993441 0 -0.599043184453037\n\ \ " methods: @@ -618,5 +692,6 @@ methods: - cvs-adc0 - cvs-adc1 - cvs-adc2 +- cvs-adc2x molecules: - h2o