this is for holding javascript data
Somayeh edited orbkit_is_a_post_processing__.tex
over 8 years ago
Commit id: 66b998f07a9792abe6cba95cdc36aa32bdbc03be
deletions | additions
diff --git a/orbkit_is_a_post_processing__.tex b/orbkit_is_a_post_processing__.tex
index 91cc4ce..e69dd51 100644
--- a/orbkit_is_a_post_processing__.tex
+++ b/orbkit_is_a_post_processing__.tex
...
orbkit is a post-processing Python package that reads wavefunction data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, and Gaussian (.log File and Formatted Checkpoint File).
It has several computational capabilities including atomic orbitals, molecular orbitals, electron density, and the spatial derivatives of these quantities, reduced electron density, electron density for selected molecular orbitals, mulliken and Löwdin population analysis, analytical overlap integrals between atomic and molecular orbitals, atom-projected electron density and molecular orbital transition electronic flux density.