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qp2
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26 Commits

Author SHA1 Message Date
Anthony Scemama cc606ba8f8 Fix 5z_bfd basis 2023-09-25 14:17:00 +02:00
Anthony Scemama 1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
Anthony Scemama 46e3faed3c allow no basis set
continuous-integration/drone/push Build was killed Details
2023-05-10 15:05:18 +02:00
Anthony Scemama a1518175cb Added copper to cc-pcvdz 2023-02-06 13:49:10 +01:00
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