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

[Fabian Berger]

  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