[molpro-user] LIF Coupling elements

[Robert Send]

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