[molpro-user] frequency calculations in rs2

ghoffman ghoffman at edinboro.edu
Fri Mar 10 19:45:35 GMT 2006


I would greatly apprciate it if someone could tell me how to get the following input file to give vibrational frequencies.  Thank you.

***,ONH
memory,19,M
r1=2.2912
r2=1.9894
theta=108.55
geometry(N;
  O,N,r1;
  H,Nr2,O,theta}
basis=AVQZ
Int
hf;wf,16,1,0;
multi;wf,16,1,0;
rs2;
optg;
frequencies


Gerald J. Hoffman
Assistant Professor of Chemistry
Edinboro University of Pennsylvania
Edinboro, PA 16412

814-732-2813

ghoffman at edinboro.edu





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