[molpro-user] about the optimization with MULTI

[迷阳]

Hi-

I met some problem with the optimizaation with MULTI. I was told that there
is some input errors, but since I just started to use molpro, I was not able
to find out the problem.
Can anyone give me some suggestion about that? Thank you.

The output file displayed as following:

***,laO2 geometry optimization
  memory,1000,m

  r=2.21 ang
  a=67
  geometry={La;
            O,  La,  r
            O,  La,  r,   O,   a}
  basis=
  {
  spd,O,avtz;c;

  spdfg,La,ECP28MWB_SEG;c;

  ECP, la, ECP28MWB;}

  {hf;occ,13,5,8,3;closed,9,3,5,1;wf,45,1,3;}


  {multi;
  occ,13,5,8,3;
  closed,9,3,5,1;
  wf,45,1,3;state,2;
  cpmcscf,nacm,1.1,2.1,accu=1.0d-7,record=5100.1
  cpmcscf,grad,1.1,spin=1.5,accu=1.0d-7,record=5101.1
  cpmcscf,grad,2.1,spin=1.5,accu=1.0d-7,record=5102.1
  }

  {Force
  SAMC,5100.1
  conical,6100.1}

  {Force
  SAMC,5101.1
  conical,6100.1}

  {Force
  SAMC,5102.1
  conical,6100.1}

  optg, startcmd=multi
  ---
 Variables initialized (631), CPU time= 0.01 sec
 Commands  initialized (426), CPU time= 0.03 sec, 469 directives.
 Default parameters read. Elapsed time= 0.39 sec
 Checking input...
 No subdirectives defined for OCC
 No subdirectives defined for CLOSED
 Unknown directive MULTI for program HF-SCF
 ? Error
 ? input errors
 ? The problem occurs in check_commands
Job ran on Machine=co-compute1

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