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Issues: efposadac/openLOWDIN

Update basis set
#3 opened May 22, 2023 by jacharrym
Open 1
Update copyright
#4 opened May 22, 2023 by efposadac
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36 Open 23 Closed
36 Open 23 Closed
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Issues list

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
1
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
Natural orbitals for MP2 enhancement New feature or request
#72 opened Feb 29, 2024 by fsmoncadaa
Parallelize interspecies integral transformation enhancement New feature or request
#71 opened Feb 29, 2024 by fsmoncadaa
Add orbitals cube option enhancement New feature or request
#65 opened Feb 13, 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
1
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
Slater rules for NOCI enhancement New feature or request
#47 opened Dec 5, 2023 by fsmoncadaa
@fsmoncadaa
Output end point information enhancement New feature or request
#46 opened Dec 4, 2023 by fsmoncadaa
@fsmoncadaa
1
Error when compiling with ifort bug Something isn't working
#45 opened Nov 22, 2023 by fsmoncadaa
@fsmoncadaa
1
NOCI tests fail when openLOWDIN is compiled with clang/gcc12 in MacOS. bug Something isn't working
#39 opened Oct 6, 2023 by efposadac
1
Change executable file name. question Further information is requested
#38 opened Oct 6, 2023 by efposadac
2
incompatible methods enhancement New feature or request
#35 opened Oct 5, 2023 by fsmoncadaa
Check default nuclear masses enhancement New feature or request help wanted Extra attention is needed
#31 opened Aug 7, 2023 by fsmoncadaa
2
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
@fsmoncadaa
4
ProTip! no:milestone will show everything without a milestone.