[molpro-user] surf and optg problems in Molpro
Guntram Rauhut
rauhut at theochem.uni-stuttgart.de
Wed Apr 16 13:00:18 BST 2014
Hi Matthias and Andy,
I had also a look at the input and besides the solution pointed out by
Andy I discovered several problems in the input.
1) In order to generate smooth potentials one should freeze the orbitals
domains used in the LCCSD(T) calculations. For
doing so I recommend to perform a single LCCSD(T) after the FREQ
calculation, which saves the domains. Within the SURF
calculation, the domains will be read in from the specified record (see
the input below).
2) Once semiempirical methods are used one needs to take care of the
basis set. As AM1 has a build-in basis set, specifying
a vdz basis for AM1 may lead to trouble. Besides that, the INT card
should be provided prior to the HF calculation.
3) The MULTI scheme used in the input is disturbing. Presently, LCCSD(T)
calculations will be performed for the 2D terms, but
MP2 energies will be used. This leads to a tremendous computational
overhead. In others word, an explicit MP2 card is missing
for the 2D terms.
4) The input provided computed the 3D terms at the AM1 level, but will
NOT perform a reparametrization. Is this, what is supposed
to be done?
Best wishes,
Guntram
***,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
start,atden
accu,16}
{df-lccsd(t),basis=cc-pvdz
local,loc_method=pipek,npasel=0.03
pipek,delete=2}
optg
frequencies
{df-lccsd(t),basis=cc-pvdz,save=1891.2
local,loc_method=pipek,npasel=0.03
pipek,delete=2}
!**Start of SURF calculation**
Label1
abinitio
basis=vdz
int
{df-hf
start,atden
accu,16}
{df-lccsd(t),basis=cc-pvdz,start=1891.2
local,loc_method=pipek,npasel=0.03
pipek,delete=2}
goto,Label4
Label3
semi,am1
int
rhf
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 04/16/2014 09:56 AM, Andy May wrote:
> 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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--
********************************************************************************
Apl. Prof. Dr. Guntram Rauhut
Institut f. Theoretische Chemie
Universitaet Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
Tel. : +49/(0)711/685-64405
FAX : +49/(0)711/685-64442
E-Mail : rauhut at theochem.uni-stuttgart.de
HTTP : www.theochem.uni-stuttgart.de/~rauhut/
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