[molpro-user] problem with z-matrix

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu May 21 09:35:06 BST 2009

This input is nearly correct; you need to run 'rhf' before mp2, and if  
you want to do a geometry optimization, give 'optg' after 'mp2'.


On 20 May 2009, at 18:38, rsb20 at uakron.edu wrote:

> 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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Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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