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

[Kirk Peterson]

Dear Kai,

your orbital records need to start with a record number of at least 2000 and I don't think a syntax like  (i).2 works very well. 
So you should try directives like    orbital,3100.2+i   or orbital,3100.2+i-1

best,

-Kirk

On Sep 4, 2012, at 7:59 PM, 付铭凯 <fumingkai at iccas.ac.cn> wrote:

> 
> 
> 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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