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

Roi Baer

doi:10.1063/1.481825

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

Roi Baer

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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 language	English
Pages (from-to)	473-476
Number of pages	4
Journal	Journal of Chemical Physics
Volume	113
Issue number	2
DOIs	https://doi.org/10.1063/1.481825
State	Published - Jul 2000

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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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