[molpro-user] 11numerical result out of range

[Peter Knowles]

Lines 2 and 4 have syntax errors (memory, geometry=). When these are  
fixed, however, it is not clear from your file as to what you really  
intend; but you are trying to put 28 electrons into 12 orbitals, with  
which Pauli would disagree. You probably also intend to occupy some  
orbitals of a" symmetry.  All of these things are described in the  
manual.

Peter

On 4 Jun 2007, at 14:24, prad at iitk.ac.in wrote:

> ***,water
> mem,100,m
> geomtyp=xyz
> geometry{
> 8
> This is exampel
> C,          0.000000,    0.000000,    0.000000
> C,          0.000000,    0.000000,    1.312978
> C,         1.569178,    0.000000,    1.312978
> C,         1.569178,    0.000000,    0.000000
> H,          2.318123,    0.000000,    2.092842
> H,        2.318123,    0.000000,   -0.779864
> H,        -0.748945,    0.000000,   -0.779864
> H,       -0.748945,    0.000000,    2.092842
> }
> {HF
> wf,28,1,0
> }
> basis=vdz
> {casscf;
> closed,4;
> occ,12
> }

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