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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

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✦ Synopsis

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 (partially) adjustable - I/O and background storage requirements. The performance of TURBOMOLE is documented for demonstrative applications.

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