From e407531b7aa4e3b2a0571da4bd8f4d11b661285c Mon Sep 17 00:00:00 2001 From: Calvin Date: Thu, 23 Nov 2023 19:11:51 +0200 Subject: [PATCH] Gaussian Test Fixes --- arc/job/adapters/gaussian_test.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/arc/job/adapters/gaussian_test.py b/arc/job/adapters/gaussian_test.py index 0c1f876542..eda7add8a6 100644 --- a/arc/job/adapters/gaussian_test.py +++ b/arc/job/adapters/gaussian_test.py @@ -333,7 +333,7 @@ def test_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(modredundant, calcfc, noeigentest, maxStep=5) integral=(grid=ultrafine, Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(tight, direct) +#P opt=(calcfc,maxStep=5,modredundant,noeigentest) integral=(grid=ultrafine, Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(direct,tight) ethanol @@ -366,7 +366,7 @@ def test_write_input_file(self): %mem=14336mb %NProcShared=8 -#P uwb97xd/def2tzvp freq IOp(7/33=1) integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(tight, direct) +#P uwb97xd/def2tzvp freq IOp(7/33=1) integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) birad_singlet