[molpro-user] Problem with optimized output

rsb20 at uakron.edu rsb20 at uakron.edu
Tue May 26 14:14:09 BST 2009

Dear Benj;

Thank you very much for your help. I am getting stuck on another 
problem and would like to share, if you don't mind.

In molpro output, I need to know the optimized values of all other 
dihedrals(not defined in z-matrix) ie [C3,C,N,H1],[C4,C,N,H1] and 
[C5,C,N,H1] in addition to d1,d2, d3 and d4 as defined below.
>>>> r1=1.54, r2=1.069, r3=1.071, r4=1.07, r5=1.07, r6=1.07, a1=109.708,
>>>> a2=108.138,a3=109.87, a4=108.33, a5=108.95, d1=180, d2=60.0,
>>>> d3=60.0, d4=180.0
>>>> geometry={angstrom,
>>>>           C;
>>>>           N, C, r1;
>>>>           H1, N, r2, C, a1;
>>>>          H2, N, r3, C, a2, H1, -d1;
>>>>          H3, C, r4, N, a3, H2, d2;
>>>>          H4, C, r5, N, a4, H2, -d3;
>>>>          H5, C, r6, N, a5, H2, -d4}
>>>> cartesian
>>>> basis=6-31g**
>>>> hf
>>>> mp2
>>>> optg;

I tried using 'show' and 'print' options but I could not solve the 
problem. I would appreciate your help to solve this problem.

Thank you

More information about the Molpro-user mailing list