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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:03:47 +01:00
Commit Graph

298 Commits

Author SHA1 Message Date
5f55c1af4d fixing up qsGW Ec 2021-03-01 14:55:29 +01:00
a7594c270a UPBE 2021-02-26 09:55:10 +01:00
622cf19331 potental PW92 2021-02-25 15:02:16 +01:00
272e47ed27 UVWN3 for Gaussian B3LYP 2021-02-25 10:55:08 +01:00
ede8862d67 fix bug in T matrix 2021-02-16 10:00:01 +01:00
6e82622670 make UKS easier 2021-02-15 22:31:41 +01:00
144b5904cb fix small bug 2021-02-15 21:44:24 +01:00
0f28af6d50 Vxc in GW 2021-02-15 17:27:06 +01:00
de4927aad4 hybrids 2021-02-14 22:52:17 +01:00
da8c1c691e B3LYP works 2021-02-14 21:54:10 +01:00
692962fac2 fix bug 2021-02-13 22:48:32 +01:00
337e801ecd LYP done 2021-02-13 22:31:46 +01:00
e505d6d1a2 potential for LYP done 2021-02-13 16:06:38 +01:00
44dfbef766 OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00
a97b1881b7 OK for PBE and G96 exchange 2021-02-12 10:41:01 +01:00
5dd286aa43 PBE exchange 2021-02-11 22:32:48 +01:00
96e3dfe5e0 guess mix in eDFT 2021-01-31 23:24:25 +01:00
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
e793ceaeca BCCD start 2021-01-05 15:51:52 +01:00
e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
469475ef5f DCD 2020-12-04 13:26:08 +01:00
5b4dd9982c fix bug in pCC 2020-11-05 15:51:33 +01:00
fedc3a5d23 removing GM correlation energy in qsGW 2020-11-04 15:25:53 +01:00
64f02d427a debug GM correlation energy 2020-11-04 14:49:45 +01:00
f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
6061f1b507 clean up print GW 2020-11-03 22:07:16 +01:00
5df03b58ac bug fix in qsUGW 2020-11-03 21:47:57 +01:00
fc4a062326 mix guess for UHF 2020-10-27 17:23:48 +01:00
89cb52a306 clean print in HF 2020-10-27 12:32:05 +01:00
ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +01:00
e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
b75798078b qsUGW works 2020-10-21 12:58:37 +02:00
2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
efaf67b649 FC for CCD 2020-10-19 14:20:35 +02:00
a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00
dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +02:00
27663d2146 clean up 2020-10-06 14:26:37 +02:00
3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
75ece830a6 clean up oscillator strength 2020-10-04 14:22:38 +02:00
563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00