ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

MP2 calculations on EC-1040 and EC-1045 computers

P. Čársky

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 12138 Prague

Abstract: UMP2 calculations were performed for eight small radicals and biradicals to show typical timings on EC 1040 and EC 1045 computers for basis sets of about 60 basis set functions. Two programs were used: GAUSSIAN 80 and a newly developed program HONDO 5/UMP2, which can make use of molecular symmetry in the MP2 step. Time saving in MP2 runs is discussed and a few hints for users of EC 1040 and EC 1045 computers are given.

Full paper in Portable Document Format: 414a479.pdf

Chemical Papers 41 (4) 479–483 (1987)