Pinned Repositories
avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
cclib
Parsers and algorithms for computational chemistry logfiles
cclib-data
Computational chemistry logfiles used as regression tests by cclib
matilda
MATILDA - molecular structure manipulation
molpy
Molcas wavefunction assistent
qc_pymol
Scripts for using pymol together with quantum chemistry programs
theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
theodore-test
Test suite for TheoDORE
wfoverlap
The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps
libwfa
Wave-function analysis tool library
felixplasser's Repositories
felixplasser/theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
felixplasser/qc_pymol
Scripts for using pymol together with quantum chemistry programs
felixplasser/matilda
MATILDA - molecular structure manipulation
felixplasser/molpy
Molcas wavefunction assistent
felixplasser/wfoverlap
The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps
felixplasser/theodore-test
Test suite for TheoDORE
felixplasser/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
felixplasser/cclib
Parsers and algorithms for computational chemistry logfiles
felixplasser/cclib-data
Computational chemistry logfiles used as regression tests by cclib
felixplasser/CoreExcitedWFA
felixplasser/CMB114_team-project
Template for a simple team project
felixplasser/ctnumbers
CT numbers generated with theodore from q-chem's outputs
felixplasser/gimic
Fork for print-out of cube files from GIMIC.
felixplasser/IQmol
IQmol is an open source molecular editor and visualization package
felixplasser/orbkit
A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
felixplasser/sandbox
This is just for testing the functionalities of git.
felixplasser/util
A collection of various utilities, mostly for internal use.