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
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Updated
Jul 26, 2024 - C++
Molecule is designed to aid in the development and testing of Ansible roles.
Molecule provides support for testing with multiple instances, operating systems and distributions, virtualization providers, test frameworks, and testing scenarios.
Molecule encourages an approach that results in consistently developed roles that are well-written, easily understood and maintained.
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
Chemoinformatics toolkit with support for inorganic molecules
Visualization and editing of periodic molecular structure files.
An extended variant of idock which was originally developed by @HongjianLi.
Qt application for drawing molecules and Identifying them with chemspider api
qpp libraries for computational chemistry[c++, python]
📓 Simulation exercises access point for result extraction which can be used in modeling and theoretical approach of molecular and atomic processes.
A command line measurement tool for molecule models.
A command line tool for fixing problematic chemical elements in PDBQT files.
Created by John Dewey
Released February 21, 2017
Latest release 11 days ago