[molpro-user] surf and optg problems in Molpro

[Matthias Heger]

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
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>