Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
Author:
Affiliation:
1. Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest, Hungary
Funder
Magyar Tudom?nyos Akad?mia
Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal
BME-Biotechnology
New National Excellence Program of the Ministry of Human Capacities
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00511
Reference98 articles.
1. Coupled-cluster theory in quantum chemistry
2. Higher excitations in coupled-cluster theory
3. A fifth-order perturbation comparison of electron correlation theories
4. Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
5. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures
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