[molpro-user] problem with z-matrix
rsb20 at uakron.edu
rsb20 at uakron.edu
Wed May 20 18:38:14 BST 2009
Hi molpro users;
I am new to molpro. I set up the input file, according to the
instruction, for the optimization of methylamine as listed below but it
is not working. The output file is blank. Could anyone please help to
figure it out about what wrong is going on? I would appreciate your
suggestion.
***,ch3nh2
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**
mp2
---
Thank you
ram
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