# [molpro-user] turning off dkroll

Benj FitzPatrick benjfitz at uchicago.edu
Fri Jun 13 18:19:32 BST 2008

```Ioannis and Kirk,
Thank you very much for the input (Kirk, I promise I hadn't forgotten your
recommendation for using the -dk basis sets, I was just trying to get something
working first and hadn't changed much from my starting input file :-).  I am
using 2006.1 with patchlevel 84.

I tried the dkroll=0/int suggestion, but I don't think I implemented it properly
b/c it is still calculating the dk integrals each time.  I put the most recent
version of my input file down below.  The first time through the loop everything
looks fine (no surprise there), but the second time through it calculates the
dkh integrals for 6-31g*, runs the HF, and crashes during the calculation of the
dkh integrals for 6-311g** b/c of a singularity in the overlap matrix (this is
one of the reasons I wanted to turn dkroll off).  Please let me know what I'm
doing wrong.
Thanks,
Benj

...
basis=6-31G*;
{hf;
wf,40,1,0}
basis=6-311G**;
{hf;
wf,40,1,0;}
basis,default=cc-pvdz-dk;
{hf;
wf,40,1,0}
eref1=energy

dkhp=1
i=0
do dkhorder=2,6,1
i=i+1
dkroll=0
basis=6-31G*;
int
{hf;
wf,40,1,0;
start,atdens}
basis=6-311G**;
int
{hf;
wf,40,1,0}
basis,default=cc-pvdz-dk
dkroll=1
int
dkho=dkhorder
order(i)=dkhorder
{hf;
wf,40,1,0}
edkh(i)=energy
eref(i)=eref1
ediff(i)=edkh(i)-eref(i)
enddo

---- Original message ----
>Date: Thu, 12 Jun 2008 20:27:33 -0400
>From: Ioannis Kerkines <ikerkin at emory.edu>
>Subject: Re: [molpro-user] turning off dkroll
>To: molpro-user at molpro.net
>
>Dear Benj,
>
>I used to have a similar problem once in the past and I solved it by
>(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
>>
>>
>>

```