Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals

Journal of Computational Chemistry

Volumn 33, Issue 7, 2012, Pages 810-816

  Plessow, Philipp ^a,b   Weigend, Florian ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b BASF SE   (Germany)

Author keywords

Hartree Fock exchange; hybrid density functional theory; seminumeric calculation; two component treatment

Indexed keywords

FUNCTIONAL THEORY; FUNCTIONALS; HARTREE-FOCK; HARTREE-FOCK EXCHANGES; HF CALCULATIONS; HYBRID DENSITY; HYBRID DENSITY FUNCTIONAL THEORY; MATRIX; ORGANIC MOLECULES; POINT GROUP SYMMETRY; PROGRAM SYSTEMS; SELF-CONSISTENT TREATMENT; SPIN-ORBIT COUPLINGS; TWO-COMPONENT;

CHEMISTRY; COMPUTATIONAL CHEMISTRY;

MOLECULAR PHYSICS;

EID: 84857084111     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22901     Document Type: Article

References (21)

1. J. L. Whitten, J Chem Phys 1973, 58, 4496.
2. C. Ochsenfeld, C. A. White, M. Head-Gordon, J Chem Phys 2002, 109, 1663.
3. H. A. Früchtl, R. A. Kendall, B. E. Harrison, K. G. Dyall, Int J Quantum Chem 1997, 64, 63.
4. F. Weigend, Phys Chem Chem Phys 2002, 4, 4285.
5. R. A. Friesner, Chem Phys Lett 1985, 116, 39.
6. F. Neese, F. Wennmohs, A. Hansen, U. Becker, Chem Phys 2009, 356, 98.
7. V. Termath, N. C. Handy, Chem Phys Lett 1994, 230, 17.
8. F. Neese, ORCAâAn ab initio, Density Functional and Semiempirical Program Package; University of Bonn: Germany, 2009.
9. F. Weigend, R. Ahlrichs, Phys Chem Chem Phys 2005, 7, 3297.
10. O. Treutler, R. Ahlrichs, J Chem Phys 1995, 102, 346.
11. F. Weigend, Phys Chem Chem Phys 2006, 8, 2057.
12. F. Weigend, J Comput Chem 2008, 29, 167.
13. S. Kossman, F. Neese, J Chem Theory Comput 2010, 6, 2325.
14. J. Baker, J. Andzelm, A. Scheiner, B. Delley, J Chem Phys 1994, 101, 8894.
15. M. K. Armbruster, F. Weigend, C. van Wüllen, W. M. Klopper, Phys Chem Chem Phys 2008, 10, 1748.
16. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J Chem Phys 2003, 119, 11113.
17. D. Figgen, K. A. Peterson, M. Dolg, H. Stoll, J Chem Phys 2009, 130, 164108.
18. F. Weigend, A. Baldes, J Chem Phys 2010, 174102, 3297.
19. J. Jaramillo, G. E. Scuseria, M. Enzerhof, J Chem Phys 2003, 118, 1068.
20. A. V. Arbuznikov, M. Kaupp, Int J Quantum Chem 2011, 111, 2625.
21. F. D. Salla, A. Görling, J Chem Phys 2001, 115, 5718.