An improved MOPAC 7 capable of COSMO calculation to some extent
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Updated
Jun 21, 2018 - Fortran
An improved MOPAC 7 capable of COSMO calculation to some extent
Computing electron transfer matrix element using NWChem
The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.
a unified interface for molecular harmonic vibrational frequency calculations
An experimental codes to do electronic structure calculations using Lagrange basis functions.
Tools to facilitate input generation and analysis of FCclasses (see http:https://www.iccom.cnr.it/en/fcclasses)
Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
Simple (and slow) integral package for Gaussian basis functions
A versatile and easy to use Quantum Chemistry Computational Software
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
Electronic structure code based on gaussian basis sets. The code can perform apart from HF, DFT, RDMFT and some tastes of Optimized Effective Potential Theory.
Driver to combine dftd4 and nlopt for damping parameter optimization
Massively parallel software for quantum chemistry calculations
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