[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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