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Search results for computational chemistry gaussian

computational-chemistry x

9 search results found

Quantumfoca.jl ⭐ 44

A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

Plots absorption spectra from from ORCA output files

Tools For G16.bash ⭐ 6

A collection of tools for the help with Gaussian 16.

Tools For G09.bash ⭐ 6

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

1-9 of 9 search results

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