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QuantumPackage/data/basis
History
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
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6-31++g
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Merge Master (#69)
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00_README.rst
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cc-pv5z_ecp_ncsu
Fix small format issue in ECP
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Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP
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uncontracted_4_partridge
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2019-01-25 11:39:31 +01:00
vdz_ahlrichs
Initial commit
2019-01-25 11:39:31 +01:00
vdz_ecp_hay-wadt
Initial commit
2019-01-25 11:39:31 +01:00
vdz_sbkjc_ecp
Initial commit
2019-01-25 11:39:31 +01:00
vtz_ahlrichs
Initial commit
2019-01-25 11:39:31 +01:00
vtz_binning-curtiss
Initial commit
2019-01-25 11:39:31 +01:00
vtz_gamess
Initial commit
2019-01-25 11:39:31 +01:00
vtz_mclean-chandler
Initial commit
2019-01-25 11:39:31 +01:00
vtzp_binning-curtiss
Initial commit
2019-01-25 11:39:31 +01:00
wachters+f
Initial commit
2019-01-25 11:39:31 +01:00