Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications-Reference-Cited by-同舟云学术

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

Published:2008-03-05 Issue:4 Volume:4 Page:586-594
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Swerts Ben¹,Chibotaru Liviu F.¹,Lindh Roland¹,Seijo Luis¹,Barandiaran Zoila¹,Clima Sergiu¹,Pierloot Kristin¹,Hendrickx Marc F. A.¹

Affiliation:

1. Division of Quantum and Physical Chemistry, Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Belgium, Department of Theoretical Chemistry, Chemical Center, Lund University, P.O. Box 124, 221 00 Lund, Sweden, and Departamento de Química, C-14, and Instituto Universitario de Ciencia de Materiales Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct7003148

Reference46 articles.

1. Covalency Effects in KNiF3. III. Theoretical Studies

2. Ab initio studies of crystal field effects. VII. Structure of 2,3-diketopiperazine using a 13-molecule cluster, a calculation involving 1092 basis functions

3. A Linearly Scaling QM/MM Method to Study Molecular Crystals Using BRABO/CHARMM: Application to 2-(2-Methyl-3-chloroanilino) Nicotinic Acid

4. Theoretical studies of surface reactions: embedded cluster theory

5. The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+

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