Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program

Journal of Computational Chemistry

Volumn 14, Issue 8, 1993, Pages 907-912

  Haase, Frank ^a   Ahlrichs, Reinhart ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ORGANOMETALLICS;

BASIS FUNCTIONS; CLOSED SHELLS; FERROCENES; MEMORY SIZE; POINT GROUP SYMMETRY; SAN DIEGO , CA; STORAGE REQUIREMENTS; TYPICAL APPLICATION;

APPLICATION PROGRAMS;

EID: 0000484389     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540140805     Document Type: Article

References (25)

1. Principles for a directSCF approach toLICAO-MOab-initio calculations
2. An unconventional scf method for calculations on large molecules
3. Improvements on the direct SCF method
4. Integral processing in beyond-Hartree-Fock calculations
5. The [18] all-carbon molecule: cumulene or polyacetylene?
6. Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations