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Dalton
Dalton
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Created date
Setup GitLab CI
!1
· created
Aug 27, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
2
updated
Apr 26, 2020
Update README
!2
· created
Aug 27, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
5
updated
Apr 26, 2020
Optimize essential tests
!3
· created
Aug 28, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
3
updated
Sep 05, 2017
minor fix in url
!4
· created
Aug 28, 2017
by
Radovan Bast
Merged
7
updated
Apr 26, 2020
Remove tag from CI setup
!5
· created
Aug 29, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
2
updated
Apr 26, 2020
QFITLIB parallelization updates
!6
· created
Sep 04, 2017
by
Casper Steinmann
Merged
updated
Apr 26, 2020
Fix missing quadrupole operator in linear response
!7
· created
Sep 08, 2017
by
Peter Reinholdt
Merged
1
updated
Apr 26, 2020
Include MPI job in CI
!8
· created
Sep 11, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
updated
Apr 26, 2020
Dalton script fixes
!9
· created
Sep 11, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
updated
Apr 26, 2020
Update Gen1Int
!10
· created
Sep 28, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
2
updated
Apr 26, 2020
Quit if PEQM and (MAGNET or MOLGFA) and LAOs
!11
· created
Sep 29, 2017
by
Jógvan Magnus Haugaard Olsen
Merged
2
updated
Oct 10, 2017
hjaaj: quit if user forgets to specify .SYMMETRY for CI/MCSCF
!12
· created
Oct 10, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Oct 10, 2017
hjaaj: Cleaning up and improved comments in herrdn.F
!13
· created
Oct 18, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Apr 26, 2020
hjaaj: eleminated THRQ; MAKE_MOTWOINT option to abaset.F(SETSIR)
!14
· created
Oct 19, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Apr 26, 2020
hjaaj: correction of some wrong output for two-photon transitions between excited states
!15
· created
Oct 19, 2017
by
Hans Jørgen Aagaard Jensen
Merged
1
updated
Oct 19, 2017
hjaaj: update CHANGELOG; document .FREEZE of atoms in geo.opt.
!17
· created
Oct 19, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Jun 13, 2021
hjaaj: SCF convergence changes when DIIS algorithm is improved, therefore bad to check on that
!18
· created
Oct 20, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Jun 13, 2021
hjaaj: small text improvements
!19
· created
Oct 21, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Jun 13, 2021
hjaaj: implemented R2 and R4 property integrals, always saved on AOPROPER
!20
· created
Nov 07, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Jun 13, 2021
hjaaj: fix of .NSCD option, test rsp_cpp_nscd is again passed
!21
· created
Nov 13, 2017
by
Hans Jørgen Aagaard Jensen
Merged
updated
Jun 13, 2021
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