# [molpro-user] selective use orbital as guess orbital and save detail in loop

Wed Sep 5 03:59:22 BST 2012

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Dear colleagues,
I am a new user of molpro. I am having troubles with doing  CASSCF calculation loop。I want to calculate the CASSCF energy on different distance。when I use small basis，every point is OK. But when I use large basis，it is not convergent。So I use the small basis to calculate and then use the result as guess orbital to continue large one。Some point is OK. So I just want to determine the state of only one symmetry with large basis to see whether I include some closed state of same symmetry。Obviously，it‘s not good to the previous large-basis casscf。So when I do small-basis casscf，I still use states of all symmetry and try to use this orbital as guess orbital。The input is listed as follows：

***,Coo
memory,384,m;
!file,2,Coo-single_point-test.wfu

basis
spdfgh,o,av5z;c;
include,coo_avtz.basis;
end

geometry={angstrom;
co;
o,co,1.629}

{rhf;wf,35,4,3;ORBITAL,0.2}

basis
spdfgh,o,av5z;c;
include,coo_avtz.basis;
end

geometry={angstrom;
co;
o,co,r(i)}

distances=[1.629,1.63,1.65,1.67,1.7,1.72,1.74,1.77,1.8,1.84,1.88,1.91,1.93,1.97,2,2.4,2.7,3,3.4,3.8,4.2,4.5,4.7,5,5.2,5.5,5.8,6.1,7,8,10]
i=0
do ir=1,#distances
i=i+1
r(i)=distances(ir)

{rhf;wf,35,4,3;start,(i-1).2}

{multi;occ,12,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,7;
wf,35,2,5;state,6;
wf,35,3,5;state,6;
wf,35,4,5;state,7;
wf,35,1,3;state,8;
wf,35,2,3;state,8;
wf,35,3,3;state,8;
wf,35,4,3;state,8;
wf,35,1,1;state,7;
wf,35,2,1;state,8;
wf,35,3,1;state,8;
wf,35,4,1;state,7;
maxiter,20;
ORBITAL,(i).2}

basis
spdfgh,o,av5z;c;
include,Coo_v5z.basis;
end

{multi;occ,12,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,7;
!wf,35,2,5;state,6;
!wf,35,3,5;state,6;
!wf,35,4,5;state,7;
!wf,35,1,3;state,8;
!wf,35,2,3;state,8;
!wf,35,3,3;state,8;
!wf,35,4,3;state,8;
!wf,35,1,1;state,7;
!wf,35,2,1;state,8;
!wf,35,3,1;state,8;
!wf,35,4,1;state,7;
maxiter,20;
}

enddo

It seem that the computer doesn't recognise i.How can I correct? And how to evalute my idea which  try to check the state of only one symmetry is ok or not?

Any suggestions will be appreciated.

best regard

-kai

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