Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics-Reference-Cited by-同舟云学术

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

Published:2011-08-18 Issue:41 Volume:115 Page:11303-11312
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Dral Pavlo O.¹,Clark Timothy¹

Affiliation:

1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department of Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp204939x

Reference63 articles.

1. The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method

2. UHF natural orbitals for defining and starting MC‐SCF calculations

3. Optimization of parameters for semiempirical methods I. Method

4. Optimization of parameters for semiempirical methods II. Applications

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