LCPQ/qp2
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qp2/tests/input
History
Anthony Scemama caa11f20ea
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Details
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
..
b2_stretched.zmt
Merge alors
2019-10-24 13:56:53 +02:00
be.xyz
added basis correction and test
2020-04-06 15:06:16 +02:00
c2h2.xyz
Initial commit
2019-01-25 11:39:31 +01:00
ch2.xyz
added test in fci_tc_bi_ortho
2023-02-08 15:36:36 +01:00
ch4.xyz
Initial commit
2019-01-25 11:39:31 +01:00
clf.xyz
Initial commit
2019-01-25 11:39:31 +01:00
clo.xyz
Initial commit
2019-01-25 11:39:31 +01:00
co2.xyz
Initial commit
2019-01-25 11:39:31 +01:00
cu_nh3_4_2plus.gms.out
Initial commit
2019-01-25 11:39:31 +01:00
dhno.xyz
Initial commit
2019-01-25 11:39:31 +01:00
f2.zmt
Initial commit
2019-01-25 11:39:31 +01:00
f.xyz
added basis correction and test
2020-04-06 15:06:16 +02:00
h2_1.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h2_3.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h2o2.zmt
Initial commit
2019-01-25 11:39:31 +01:00
h2o.log
Initial commit
2019-01-25 11:39:31 +01:00
h2s.xyz
Initial commit
2019-01-25 11:39:31 +01:00
h3_2.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h3_4.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h3coh.xyz
Initial commit
2019-01-25 11:39:31 +01:00
h4_1.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h4_3.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
h4_5.xyz
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
hbo.gms.out
Initial commit
2019-01-25 11:39:31 +01:00
hcn.xyz
Initial commit
2019-01-25 11:39:31 +01:00
hco.xyz
Initial commit
2019-01-25 11:39:31 +01:00
lif.xyz
added basis correction and test
2020-04-06 15:06:16 +02:00
n2_stretched.xyz
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
n2.xyz
Initial commit
2019-01-25 11:39:31 +01:00
n2h4.zmt
Initial commit
2019-01-25 11:39:31 +01:00
nh3.xyz
Initial commit
2019-01-25 11:39:31 +01:00
o2_cas.gms.out
added basis correction and test
2020-04-06 15:06:16 +02:00
oh.xyz
Initial commit
2019-01-25 11:39:31 +01:00
sih2_3b1.xyz
Initial commit
2019-01-25 11:39:31 +01:00
sih3.xyz
Initial commit
2019-01-25 11:39:31 +01:00
so2.xyz
Initial commit
2019-01-25 11:39:31 +01:00
so.xyz
Initial commit
2019-01-25 11:39:31 +01:00