Ab initio computation of forces and molecular spectroscopic constants using plane waves based auxiliary field Monte Carlo with application to N2

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Abstract

A new ab initio method was developed to compute molecular properties and potential energy surface (PES). The resulting method fully correlates valence electrons without fixed-node approximations. The method was validated through testing on the nitrogen triple bond.

Original languageAmerican English
Pages (from-to)473-476
Number of pages4
JournalJournal of Chemical Physics
Volume113
Issue number2
DOIs
StatePublished - Jul 2000

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