[molpro-user] problem with z-matrix

[Berger Raphael]

Dear Ram,

blank output is strange. I get a complain about "no orbitals".
MP2 is a post-hf method so the minimal change from your input to the 
running one would be

> ***,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**
hf
> mp2

thus, just add "hf" between basis=6-31g** and mp2.


"Dann miass-ma fesd boarisch ren, das uns da Globalisierungswind ned o~konn!"
S. H. Papst Benedikt XVI, 2006

> 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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