/tools/McMurchie-Davidson
McMurchie-Davidson
jjgoings/McMurchie-Davidson
85 stars18 forksPythonAdded February 8, 2026
summary
McMurchie-Davidson is a Python tool that computes one and two electron integrals necessary for Hartree-Fock calculations using the McMurchie-Davidson algorithm. It currently supports closed shell molecules and provides functionalities for electronic structure calculations.
description
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
topics
mcmurchie-davidsonhartree-fockscfintegralsquantum-chemistryelectronic-structurechemistry
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