(Translated by https://www.hiragana.jp/)
qtaim · GitHub Topics · GitHub

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qtaim

Here are 5 public repositories matching this topic...

jmsolano / denstoolkit

DensToolKit is a suite of programs for analyzing the molecular electron density (ρろー) and several fields derived from it. DTK also includes programs to analyze the topology of ρろー. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.

quantum-chemistry nci qtaim electrondensity

Updated May 8, 2021
C++

theochem / cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

python gpu quantum cuda computational-chemistry quantum-chemistry electron-density conceptual-dft atoms-in-molecules qtaim theoretical-chemistry

Updated Oct 25, 2024
Cuda

jeffrichardchemistry / scripyt-MWFN

Script to scrap text of multiwfn output

cheminformatics quantum-chemistry qtaim

Updated Nov 10, 2020
Python

srk / compchemtools

Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes

python bash irc molecular-structures python3 computational-chemistry molecular-simulation computational-science xyz atoms-in-molecules g09 qtaim energy-surface

Updated Sep 22, 2021
Python

kmlefran / subproptools

Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor

qtaim functional-groups

Updated Jul 3, 2024
Python

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