Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study
Author:
Affiliation:
1. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300504f
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3. Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
4. Chemical binding and electron correlation in diatomic molecules as described by the FORS model and the FORS-IACC model
5. Benchmark calculations with correlated molecular wave functions
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