[molpro-user] PES calculation with AM1 couplings - record error

[Guntram Rauhut]

Dear Fabian,

in your attached input, you try to model the 2D terms of the potential 
by the reparametrized AM1 method. As you can see in the manual, this 
option is not allowed. Modeling within the PES generation is only 
possible for 3D and 4D terms. Besides this your input is missing an 
"abinitio" card just below the "label1" card. See the example in section 
52.9 of the manual.

Best wishes,

    Guntram


On 01/19/18 14:38, Fabian Berger wrote:
>  Hello everyone,
>  I have some problems with PES calculations within the SURF program of
>  molpro. I found a related topic
>  (http://www.molpro.net/pipermail/molpro-user/2014-April/005974.html)
>  but it does not solve my problems. I got the same record error as
>  described in the link.
>
>  I want to do a PES calculation with df-l-ccsd(t) for 1D and AM1 for 2D
>  couplings. If I use a DFT method instead of the semi-empirical method
>  everything works fine.
>  I performed a hessian calculation and a single point df-lccsd(t)
>  calculation and saved the domains in record 1891.2 and everything in
>  the file surfdebug.wf.
>
>  Thank you in advance!
>
>  Best regards,
>  Fabian Berger
>
>  ********************************************
>  The error message in .out is:
>
>  *** Long output written to logfile 
> /scratch/fabe/207475/molpro_vscf.log ***
>   Dump file changed to: surfdebug.pot
>   Any existing file with the same name will be overwritten...
>   Calculating 1D potential
>   ? Error
>   ? Record not found
>   ? The problem occurs in readm
>
>  The error message in .log is:
>
>  FILE 1 RECORD    1650 OFFSET=          0. NOT FOUND
>   Records on file 1
>   IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
>  PREV   PARENT  MPP_STATE
>     1     500  VAR          4096.   112002.         df          0
>  0      0      1
>
>     ...
>  *******************************************
>
>  My input is shown below:
>
>  ***,TITLE
>  memory,488,m
>
>  file,2,surfdebug.wf
>
>  angstrom
>  geometry={
>     O,     0.02252435720000,    -0.00256116440000, -0.06269948230000
>     H,     0.50132694220000,    -0.75770407450000, -0.43062909720000
>     H,     0.50412480060000,     0.74347113890000, -0.44527202040000
>  }
>
>  ! PES calculation
>  label1
>  {df-hf, basis=cc-pvtz
>  start,atden
>  accu,14}
>  {df-lccsd(t), basis=cc-pvtz ,start=1891.2}
>  goto,label3
>
>  label2
>  semi,am1
>  int
>  rhf
>  goto,label3
>
>  label3
>  {surf,start1D=label1,sym=no,ndim=2,ngrid=8
>  vmult,start2D=label2
>  repar
>  disk,save=5600.2,where=home,dump='surfdebug.pot'}
>
>
>  ! VSCF and VCI at PES
>  vscf,thermo=1
>  vci,thermo=1
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
********************************************************************************

  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.uni-stuttgart.de/theochem/rauhut/

********************************************************************************

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