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
qpp libraries for computational chemistry[c++, python]
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Qt application for drawing molecules and Identifying them with chemspider api
Created by John Dewey
Released February 21, 2017
Latest release 8 days ago