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Allow two calculations with custom basis sets to run simultaneously
#79
opened May 15, 2024 by
fsmoncadaa
ep correlation is not evaluated if basis set centers are not equal
#78
opened May 14, 2024 by
fsmoncadaa
When should we use species%symbol and species%name?
question
Further information is requested
#76
opened Feb 29, 2024 by
fsmoncadaa
Diagonal born oppenheimer correction
enhancement
New feature or request
#75
opened Feb 29, 2024 by
fsmoncadaa
Positron annihilation lifetimes
enhancement
New feature or request
#74
opened Feb 29, 2024 by
fsmoncadaa
Fix DIIS
bug
Something isn't working
enhancement
New feature or request
#73
opened Feb 29, 2024 by
fsmoncadaa
Parallelize interspecies integral transformation
enhancement
New feature or request
#71
opened Feb 29, 2024 by
fsmoncadaa
Check lapack parallelization
bug
Something isn't working
enhancement
New feature or request
#63
opened Feb 12, 2024 by
jacharrym
Unify the format for all tests
enhancement
New feature or request
help wanted
Extra attention is needed
#62
opened Feb 12, 2024 by
jacharrym
Add method/test/examples for CISD-
enhancement
New feature or request
#59
opened Feb 9, 2024 by
fsmoncadaa
Translate the code to english
documentation
Improvements or additions to documentation
help wanted
Extra attention is needed
wontfix
This will not be worked on
#58
opened Feb 8, 2024 by
jacharrym
Update header files
documentation
Improvements or additions to documentation
help wanted
Extra attention is needed
#57
opened Feb 8, 2024 by
jacharrym
Add test and example for MM calculations
documentation
Improvements or additions to documentation
help wanted
Extra attention is needed
#53
opened Feb 8, 2024 by
jacharrym
Check performance with MAQAO
enhancement
New feature or request
help wanted
Extra attention is needed
#52
opened Feb 8, 2024 by
jacharrym
Add tests for SCF
documentation
Improvements or additions to documentation
#51
opened Feb 8, 2024 by
jacharrym
Output end point information
enhancement
New feature or request
#46
opened Dec 4, 2023 by
fsmoncadaa
NOCI tests fail when openLOWDIN is compiled with clang/gcc12 in MacOS.
bug
Something isn't working
#39
opened Oct 6, 2023 by
efposadac
Change executable file name.
question
Further information is requested
#38
opened Oct 6, 2023 by
efposadac
Check default nuclear masses
enhancement
New feature or request
help wanted
Extra attention is needed
#31
opened Aug 7, 2023 by
fsmoncadaa
Order of the G functions for molden file
bug
Something isn't working
help wanted
Extra attention is needed
#29
opened Jul 26, 2023 by
fsmoncadaa
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