[molpro-user] LIF Coupling elements

[Peter Knowles]

Your geometry specification does not conform to the form given in the  
manual, section 10.3 (see http://www.molpro.net/info/current/doc/manual/node108.html 
  ), and reads like an attempt to use the now-abandoned syntax in  
older versions of Molpro. Unfortunately the geometry parser is not  
able to trap all such errors.
geometry={Li;F,Li,r}
will work nicely.
Peter
On 29 Jan 2009, at 14:52, Robert Send wrote:

> I am trying to make a molpro input file run, that I found in an old
> manual (see below). When using it, I always get the error message
> GEOMETRY BLOCK NOT CLOSED. I already tried to change the geometry  
> input
> to a more recent way of defining the z-matrix, but it did not help.
> I would like to repeat the calculations that have been done with the
> script (the quoted reference). Does anyone have an advice? Thanks a  
> lot,
>
> Robert
>
>
>
> ***,LiF Werner and Meyer, JCP 74,5802 (1981)
> file,1,lif.int;
> file,2,lif.wfu;
>
> basis
> s,1,h09,,7;c,1.4;s,1,0.1,0.05,0.023;
> p,1,0.4,0.08,0.03;
> s,2,h1006,,9;c,1.4;s,2,0.37,0.14;
> p,2,h0905,,4;c,1.2;p,2,0.34,0.13;
> d,2,2,0.5;
> end
>
> geometry={x,y;a1,li;a2,f,,,r}
>
> thresh,orbital=1.d-6,civec=1.d-6
> gprint,civector,orbitals
>
> dr=0.0001
> r0=[13.0,13.1,13.2,13.25,13.3,13.4,13.5]
> closed=2
> occ=[8,3,3]
> state=2
> select=4000.2
>
> do i=1,#r0
>
> r=r0(i)+dr;int;geom,1160.2
>
> if(.not.scfdone) then
>  hf;occ,4,1,1;wf,12,1;
>  multi;occ,5,1,1;wf,12,1;state,2;
> endif
>
>
> multi;orbit,2141.2;save,,4000.2;pspace,-1
> select;
> con,3.1,3.1,4.1,4.1,1.2,1.2,1.3,1.3; ! 1
> con,3.1,3.1,5.1,5.1,1.2,1.2,1.3,1.3; ! 2
> con,3.1,3.1,6.1,6.1,1.2,1.2,1.3,1.3; ! 3
> con,3.1,3.1,7.1,7.1,1.2,1.2,1.3,1.3; ! 4
> con,3.1,3.1,8.1,8.1,1.2,1.2,1.3,1.3; ! 5
> con,3.1,3.1,2.2,2.2,1.2,1.2,1.3,1.3; ! 6
> con,3.1,3.1,2.3,2.3,1.2,1.2,1.3,1.3; ! 6
> con,3.1,3.1,3.2,3.2,1.2,1.2,1.3,1.3; ! 7
> con,3.1,3.1,3.3,3.3,1.2,1.2,1.3,1.3; ! 7
> con,3.1,3.1,4.1,6.1,1.2,1.2,1.3,2.3; ! 8
> con,3.1,3.1,4.1,6.1,1.2,2.2,1.3,1.3; ! 9
> con,3.1,3.1,4.1,7.1,1.2,1.2,1.3,3.3; ! 10
> con,3.1,3.1,4.1,7.1,1.2,3.2,1.3,1.3; ! 11
> con,3.1,7.1,4.1,6.1,1.2,1.2,1.3,1.3; ! 12,13
> con,3.1,8.1,4.1,6.1,1.2,1.2,1.3,1.3; ! 14,15
> con,3.1,3.1,4.1,5.1,1.2,1.2,1.3,1.3; ! 16
> con,3.1,3.1,6.1,5.1,1.2,1.2,1.3,1.3; ! 17
> con,3.1,3.1,8.1,5.1,1.2,1.2,1.3,1.3; ! 18
> con,4.1,4.1,3.1,5.1,1.2,1.2,1.3,1.3; ! 19
> con,3.1,3.1,4.1,5.1,1.2,1.2,1.3,2.3; ! 20
> con,3.1,3.1,4.1,5.1,1.2,2.2,1.3,1.3; ! 20
>
> ci;noexc;save,6001.2;
>
> r=r0(i)-dr;int,repeat;geom,1161.2;
>
> multi;orbit,2142.2;pspace,-1;
> ci;noexc;save,6002.2;
>
> r=r0(i);int,repeat;displ,1160.2;displ,1161.2;
>
> multi;orbit,2140.2;pspace,-1;select,4000.2;
> e1(i)=energy(1)
> e2(i)=energy(2)
> dip1(i)=dmz(1)
> dip2(i)=dmz(2)
> dip12(i)=trdmz(1)
>
> ci;noexc;state,2;save,6000.2;dm,9000.2;
> ci;trans,6000.2,6001.2;dm,9100.1;
> ci;trans,6000.2,6002.2;dm,9200.1;
>
> text,two-point method
> ddr,dr,2140.2,2141.2,9121.1;
> nacme2(i)=nacme
>
> text,three-point method
> ddr,2*dr
> orbital,2140.2,2141.2,2142.2;
> density,9021.2,9121.2,9221.2;
> nacme3(i)=nacme
>
> enddo
>
> table,r0,e1,e2,dip1,dip2,dip12,nacme2,nacme3
>
> -- 
> Robert Send
> Theoretische Chemie
> Institut fuer Physikalische Chemie
> Universität Karlsruhe
> Germany
>
> +49-721-608-8344
>
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> Molpro-user at molpro.net
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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