[molpro-user] turning off dkroll

[Ioannis Kerkines]

Dear Benj,

I used to have a similar problem once in the past and I solved it by 
adding dkroll=0 AND explicitly asking to recalculate the integrals 
(using the "int" command I think).

I did this in an older version of Molpro though, I am not 100% sure if 
this will work for you in this version.

Best regards,
Ioannis

Benj FitzPatrick wrote:
> Hello,
> I was interested in seeing the effect of DKHO on the relativistic calculation
> and wanted to put this into a loop.  What do I need to do in order to compare
> these results with ones where I only compute one DKH energy in the job and run a
> lot of jobs?  Namely, I want to turn dkroll off (and dkroll=0 doesn't appear to
> do it) b/c I have some preliminary HF calcs (some of the radicals I'll be
> studying don't converge unless I start with a small basis set) with smaller
> basis sets and I don't want them doing DKH calculations.  I gave a portion of
> the input file below.
> Thanks,
> Benj FitzPatrick
> University of Chicago
>
>  basis=6-31G*;
>  {hf;
>  wf,40,1,0}
>  basis=6-311G**;
>  {hf;
>  wf,40,1,0}
>  basis,default=aug-cc-pvdz,cl=avdz+d;
>  {hf;
>  wf,40,1,0}
>  eref1=energy
>   
>
>  dkhp=1
>  i=0
> do dkhorder=2,6,1
>  i=i+1
> !I need to turn off dkroll here
>  
> basis=6-31G*;
>  {hf;
>  wf,40,1,0;
>  start,atdens}
>
> basis=6-311G**;
>  {hf;
>  wf,40,1,0}
>  dkroll=1
>  
> basis,default=aug-cc-pvdz,cl=avdz+d;
>  {hf;
>  wf,40,1,0}
>  dkho=dkhorder
>  {hf;
>  wf,40,1,0}
> enddo
>
>
>