/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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