error message on opt

Masaru Fukushima fukushim at im.hiroshima-cu.ac.jp
Sat Feb 10 04:00:35 GMT 2001


Hi Molpro-users,

I have the following error message at the initial stage of opt;
 B-Matrix information will be written to file b-f.bmat
 Entering BMAT geometry-optimization
 Rational Function Geometry Optimization
 ERROR IN GETHIS: NO DATA FOUND FOR CI

The input file is as follows;
geomtyp=xyz
geometry={x,y;
14
Cartesian coordinate
C, 0.000000, 0.000000,-1.438762
...
F, 0.000000, 0.000000, 2.699303
}
basis=STO-3G
rhf;wf,57,2,1;
ci;nopair;print,ci=0,ci=1;
opt;coord,bmat=B-F.bmat;print,history;

I'm trying to optimize the structure of a 14 atomic molecule, keeping C2v
symmetry.   It is not easy to express the structure by z-matrix, and then
I'd like to use bmat or sym option.   Please let me know how to solve the
problem.
Thanks.

Masaru Fukushima
Hiroshima City University




More information about the Molpro-user mailing list