The basic structure of the program system TURBOMOLE for SCF - including first and second analytical derivatives with respect to nuclear coordinates - and MP2 calculations is briefly described. The program takes full advantage of all discrete point group symmetries and has only modest - and (partiall
Electronic structure calculations on workstation computers: The program system turbomole
✍ Scribed by Reinhart Ahlrichs; Michael Bär; Marco Häser; Hans Horn; Christoph Kölmel
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 421 KB
- Volume
- 162
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The approximate 'resolution of the identity' second-order many-body perturbation theory method (RI-MP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two-and three-center integrals to approximate the usual four-center two-electron repulsion integrals. Like th
The CGTO integral evaluation, SCF, SCF-gradient, integral transformation, and MR-CI (SD) steps of the COLUMBUS system of programs have been adapted for the CYBER 205. A description is given of our efforts and the partly heavy modifications necessary to exploit the potential of this supercomputer and
Operating system or monitor under which the program is executed: OS 360 Programming languages used? FORTRAN IV High speed store required: 31 000 words. No. of bits in word: 64 Is the program overlaid? Yes No. of magnetic tapes required: 2 What other peripherals are used? Card Reader; Line Printer No