Anthony Scemama scemama
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scemama pushed to master at scemama/CI-F12 2019-10-16 18:35:18 +02:00
a6af34ee9d Formulas
scemama transferred repository scemama/resultsFile to LCPQ/resultsFile 2019-10-15 16:25:23 +02:00
scemama transferred repository scemama/EZFIO to LCPQ/EZFIO 2019-10-15 16:25:01 +02:00
scemama transferred repository scemama/irpf90 to LCPQ/irpf90 2019-10-15 16:24:40 +02:00
scemama transferred repository scemama/qmcchem to LCPQ/qmcchem 2019-10-15 16:22:39 +02:00
scemama transferred repository scemama/QCaml to LCPQ/QCaml 2019-10-15 16:20:59 +02:00
scemama transferred repository scemama/qp2 to LCPQ/qp2 2019-10-15 16:20:01 +02:00
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-10-10 16:19:23 +02:00
95a321cf95 Removed save_wf after selection
3ee9179ac4 Fixed small bugs
9e81453577 Merge branch 'casscf' into dev-lcpq
4cc97c51e8 Merge branch 'master' into casscf
2d61610022 Biblio (#64)
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scemama synced commits to master at LCPQ/QCaml from mirror 2019-10-10 02:39:24 +02:00
dd98ac29fc FCIF12 OK
scemama synced commits to master at LCPQ/QCaml from mirror 2019-10-03 23:42:50 +02:00
8b49ac8f77 Dressed integrals in F12
scemama synced commits to bugfix at LCPQ/qp2 from mirror 2019-10-01 15:12:48 +02:00
921edf36b1 Merge branch 'master' into bugfix
2d61610022 Biblio (#64)
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-10-01 15:12:48 +02:00
4f332ee494 Fixed 6-31G and quickstart (#65)
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-10-01 14:32:55 +02:00
80a3ecdda0 Added class.irp.f
scemama synced commits to master at LCPQ/qmcchem from mirror 2019-10-01 14:32:49 +02:00
161900c87a Bug fixes
be84027a8c Fixed Makefiles
1e99c27416 Merge lpqdh82.ups-tlse.fr:qmcchem into core
e0e7c73adc Compiling
f26b8fd9c5 Fixed qp_types
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-09-26 22:53:47 +02:00
bfe52ed56f fixed bug in HF_exchange
scemama synced commits to bugfix at LCPQ/qp2 from mirror 2019-09-26 14:43:47 +02:00
d91de1bc2b Bug in quickstart
9f6cedde85 Fixed 6-31 basis sets
618d4ca8b3 Merge pull request #63 from QuantumPackage/bugfix
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-26 14:43:47 +02:00
f3113ae3b0 Merge branch 'bugfix' into dev-lcpq
9f6cedde85 Fixed 6-31 basis sets
9430afbe8c Fixed tests
c203d074ae Updated aug-cc-pvtz for Be (EMSL)
ac48794172 Added davidson correction in cisd
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-24 02:53:53 +02:00
409ad536e0 Optimized curly_W and Fock
dc915d31d7 Optimized r1_cc
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-09-23 22:23:47 +02:00
c8cd161162 trying to fix the casscf
bdb819f389 Merge
0be3f16c36 Merge branch 'master' into casscf
dad72314de Merge branch 'dev' into casscf
3a6e9b7a05 Merge branch 'dev' into casscf
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-23 18:43:54 +02:00
444ea0206b Dgemmized CC