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The elimination of singularities in derivative calculations

✍ Scribed by N.C. Handy; R.D. Amos; J.F. Gaw; J.E. Rice; E.D. Simandiras

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
294 KB
Volume
120
Category
Article
ISSN
0009-2614

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✦ Synopsis

The evaluation of gradients and second derivalives OC the electronic energy of ;1 molcculs is discussed Tar LWC) methods G+ich include electron corr&tion effects -configuration interaction and perturb&on theory. 11 is shown 111x1 numerkdly smbls prowdures wn be devised using the facl that the energy is invnriam IO cermin orbitnl romlions amongs;l occupied nnd nmongssr vinusl orbirals. Some detnils are given on the implementation of this procedure few closed-shell second-order pcrrurbnrion theory second derivaGves_

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