[molpro-user] surf and optg problems in Molpro

[Andy May]

Matthias,

I tried and reproduced the record 1650 problem. However, this only 
occurs because in your restart input you've respecified the geometry, 
basis etc. For whatever reason this causes the conflict, if you instead 
just rely on all of the information saved in file 2, i.e. an input as 
below, then you will not see the problem (you will hit a out of memory 
error, but it's pretty clear what to do there).

I didn't see any keepcore messages in any circumstance.

Best wishes,

Andy

***Start of SURF calculation
file,2,surfdebug.wfu

Label1

abinitio

{df-hf,basis=cc-pvdz
start,atden
accu,16}

{df-lccsd(t),basis=cc-pvdz
local,loc_method=pipek,npasel=0.03
pipek,delete=2}

goto,Label4

Label3

semi,am1

{df-hf,basis=cc-pvdz
start,atden}

Label4

{surf,start1d=Label1,dellog=1
vmult,start2d=Label1,start3d=Label3,var2d=emp2,multi=4
disk,save=5600.2,where=home,dump='surfdebug.pot'}

On 15/04/14 16:24, Matthias Heger wrote:
> Dear Andy, dear Guntram,
>
> thank you for your replies. The input is given below, restarting from
> the wfu file that contains the Hessian from a separate
> optimization/frequency calculation (that's the part I commented out).
> After some tests with other methods I think I'm getting that AM1 part
> wrong somewhere ...
>
> Thanks
> Matthias
>
>
>
>
> ***,surface debug
> memory,100,m
> file,2,surfdebug.wfu
>
> basis=cc-pvdz
>
> orient,mass
> symmetry,nosym
> geomtyp=xyz
> angstrom
> geometry={
>      6
>   DF-LCCSD(T)/CC-PVDZ  ENERGY=-115.41867456
>   C          0.0122824456        0.0000000519       -0.7255875507
>   O         -0.0642025366        0.0000000099        0.6927452818
>   H          0.5252225211       -0.9006938763       -1.1296334856
>   H          0.5252183133        0.9006956271       -1.1296343846
>   H         -1.0242965819       -0.0000026785       -1.1093361133
>   H          0.8466037386        0.0000001527        1.0187847588
> }
>
> !{df-hf,basis=cc-pvdz
> !start,atden
> !accu,16}
>
> !{df-lccsd(t),basis=cc-pvdz
> !local,loc_method=pipek,npasel=0.03
> !pipek,delete=2}
> !optg
> !frequencies
>
> !**Start of SURF calculation**
>
> Label1
>
> abinitio
>
> {df-hf,basis=cc-pvdz
> start,atden
> accu,16}
>
> {df-lccsd(t),basis=cc-pvdz
> local,loc_method=pipek,npasel=0.03
> pipek,delete=2}
>
> goto,Label4
>
> Label3
>
> semi,am1
>
> {df-hf,basis=cc-pvdz
> start,atden}
>
> Label4
>
> {surf,start1d=Label1,dellog=1
> vmult,start2d=Label1,start3d=Label3,var2d=emp2,multi=4
> disk,save=5600.2,where=home,dump='surfdebug.pot'}
> ---
>
>
>
> Am 14-04-2014 15:59, schrieb Guntram Rauhut:
>> Hi,
>>
>> I would need an input to reproduce these problems and to see if our
>> solutions work also for this case.
>> Best,
>>
>>      Guntram Rauhut
>>
>>
>> Am 13.04.2014 um 18:17 schrieb Matthias Heger:
>>
>>> Hello everyone,
>>>
>>> I am having lots of troubles with surface calculations in Molpro 2012.1.
>>> They frequently crash, telling me that some record 1650 on file 1 was
>>> not found. So far I have only been able to resurrect the calculations by
>>> deleting their wfu file and using an old one from previous non-surface
>>> calculations, but even then they still crash again after a while. I have
>>> yet not been able to get past the 1D part of my surface.
>>>
>>> Maybe somewhat relatedly, I often encounter an error of inconsistent
>>> KEEPCORE variables when restarting LCCSD(T) calculations from a wfu
>>> file. What does this mean, and how do I prevent it? The manual says
>>> nothing about "keepcore" at all ...
>>>
>>> Best regards
>>> MH
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
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