Calculates absorption spectrum PTB7 molecule using single configuration interaction
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Updated
Apr 26, 2017 - Fortran
Calculates absorption spectrum PTB7 molecule using single configuration interaction
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
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.
[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)
The Atomic Structure Package (ATSP) - book code version
NWChem: Open Source High-Performance Computational Chemistry
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.
Hartree-Fock program as showed by Szabo and Ostlund in Modern Quantum Chemistry
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
Two-Dimensional Finite Difference Hartree-Fock Program
Finite Element Solvers for Atomic Structure Calculations
QuAcK: a software for emerging quantum electronic structure methods
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
General Relativistic Atomic Structure Package
NWChem: Open Source High-Performance Computational Chemistry
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