GitHub topics: qtaim
jmsolano/denstoolkit
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
Language: C++ - Size: 16.3 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 16 - Forks: 9
theochem/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Language: Cuda - Size: 62.9 MB - Last synced at: 6 days ago - Pushed at: about 1 month ago - Stars: 9 - Forks: 4
QiDawei98/Flower_Lane
Perform Non-Covalent Interaction (NCI) analysis from VASP CHGCAR files.
Language: Python - Size: 22.5 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 1 - Forks: 0
aslozada/Stress_tensor
Patch to calculate the stress tensor matrix in Multiwfn.
Language: Fortran - Size: 4.72 MB - Last synced at: 7 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0
kmlefran/subproptools
Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor
Language: Python - Size: 21.9 MB - Last synced at: 19 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
srk/compchemtools
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Language: Python - Size: 28.3 KB - Last synced at: over 2 years ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 1
jeffrichardchemistry/scripyt-MWFN
Script to scrap text of multiwfn output
Language: Python - Size: 64.5 KB - Last synced at: about 1 year ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 0
