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quantum-chemistry x

7 search results found

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

Thermoanalysis ⭐ 10

Stand-alone thermochemistry in python for ORCA and Gaussian.

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

Plots absorption spectra from from ORCA output files

Vscode Gaussian Input File Support ⭐ 7

Syntax highlight support for Gaussian input file (*.gjf) for VSCode

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1-7 of 7 search results

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