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peterspackman
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occ
Open Computational Chemistry in C++
https://peterspackman.github.io/occ/
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Fix mapping of symmetry unique molecule interactions onto unit cell molecule interactions.
#18
peterspackman
opened
4 weeks ago
1
Presence of ADP section in CIF leads to ignoring atoms without ADPs defined
#17
peterspackman
opened
4 weeks ago
0
Error when trying to calculate cg energies for one CIF
#16
MilitaoLucas
opened
1 month ago
5
Hang + crash in occ isosurface
#15
peterspackman
opened
1 month ago
0
Solvation settings from gaussian input files
#14
peterspackman
opened
3 months ago
0
Error when reading negative ion charge from Gaussian input
#13
alanliska
closed
3 months ago
3
OCC - cross compilation for Android
#12
alanliska
closed
3 months ago
2
Add `occ cube` subcommand, fixup and expand `occ isosurface`
#11
peterspackman
closed
5 months ago
0
Gradients
#10
peterspackman
opened
6 months ago
1
OCC CG values printed are the same
#9
NathandB94
closed
7 months ago
3
occ-cg does not always find uc interactions
#8
kbal
closed
9 months ago
4
Density fitting + Parallel BLAS issues
#7
peterspackman
opened
1 year ago
0
Segfault when supplying wrong dft grid options:
#6
FlorianKleemiss
closed
1 year ago
2
Add support for ECPs, using XTB binary for interaction energies
#5
peterspackman
closed
1 year ago
0
Write initial documentation for release
#4
peterspackman
opened
2 years ago
0
Allow mix of Spherical/Cartesian basis sets in pair energies
#3
peterspackman
opened
2 years ago
0
Seminumerical exchange performance
#2
peterspackman
opened
2 years ago
0
Density fitting basis not used with solvent
#1
peterspackman
closed
2 years ago
1