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
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)
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.
Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-PDFT).
Driver to combine dftd4 and nlopt for damping parameter optimization
Massively parallel software for quantum chemistry calculations
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