24 Commits

Author	SHA1	Message	Date
AbdAmmar	d731e31934	fixed bug in vectorized integ	2022-12-10 14:14:45 +01:00
Anthony Scemama	c7f3d2674b	Fix basis set	2022-08-01 08:44:07 +02:00
Anthony Scemama	1685e41258	Added basis module for easy export	2021-05-21 18:26:50 +02:00
Anthony Scemama	652486336e	Added ZaPa-NR basis sets	2020-06-05 17:04:01 +02:00
Anthony Scemama	051875a148	Add cc-pv5z ECP BFD	2020-05-14 11:34:58 +02:00
Anthony Scemama	4699ad5822	Removed redundant files	2020-05-12 16:35:03 +02:00
Anthony Scemama	e60d504478	Added missing atoms to ccECP basis	2020-05-11 11:26:42 +02:00
Anthony Scemama	579a52b504	Added hydrogen in ccECP	2020-05-11 10:21:01 +02:00
Anthony Scemama	398b7a2d32	Add ccECP data	2020-05-07 01:16:13 +02:00
Anthony Scemama	7aa00c1fc3	Changed ncsu in ccecp	2020-05-07 00:40:26 +02:00
Anthony Scemama	d923ba2752	Merge branch 'master' into features_emsl	2020-02-12 14:01:42 -06:00
Anthony Scemama	ad8adda841	Documentation in configure	2020-02-04 19:04:36 +01:00
Anthony Scemama	1191679173	Removed basis set files and added configure/install script	2020-02-04 18:33:41 +01:00
Anthony Scemama	0e29b1c264	Basis warning	2020-02-04 16:49:16 +01:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
Anthony Scemama	cebc19a601	Merge Master (#69) ... * Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path	2019-10-21 16:45:00 +02:00
Anthony Scemama	00375418e5	Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP	2019-06-08 15:52:33 +02:00
anbenali	70536970b0	Fix small format issue in ECP	2019-05-29 12:03:06 -05:00
Anouar Benali	452bd1142f	NCSU ECP and Basis set (#41) ... * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set	2019-05-24 16:19:34 -05:00
anbenali	5d951efd51	Update Readme file with description of Basis Set	2019-05-24 13:55:43 -05:00
anbenali	0b3cd3fdef	ECP from ncsu	2019-05-24 12:19:23 -05:00
anbenali	83a9ce67db	Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar	2019-05-24 12:18:48 -05:00
Anthony Scemama	a0f6165ff3	Changed QP2 logo	2019-05-15 15:56:21 +02:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00