Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Problems with rasscf

Hello OpenMolcas Users,

my input is:

>>> EXPORT MOLCAS_MAXITER = 150
&GATEWAY &END
coord=B3_optim-dal.xyz
Title = optimization of B3 dubl aug-cc-pVTZ
BASIS=aug-cc-pVTZ

>>> COPY -FORCE DubletOrbitals.RasOrb INPORB

>>> DO WHILE

  &SEWARD

  &RASSCF
    LUMORB
    SPIN = 2
    NACTEL = 5,0,0
    INACT = 5
    RAS2 = 5
    CIROOT = 2,2,1
    RLXROOT = 1

  &SLAPAF
   Internal coordinates
  r1 = Bond B1 B2
  r2 = Bond B1 B3
  r3 = Bond B2 B3
  a = Angle B1 B2 B3
   Vary
    a
   End of Internal

>>> END DO

&MCKINLEY

---------------------
However I got:

ERROR: Read error during input preprocessing.                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR:  Failure reading after INACTIVE keyword.                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  Error exit 9920 from PROC_INP.
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: Input processing failed.                                      ###
 ###                                                                         ###
 ###                                              

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This fact is totally strange, because I already did this kind of calcs, but this time only changed the basis set. Why in one case it works and in the other it does'nt ?

Please give me also a principal answer about entering this keywords.

Thank you !

Best greetings

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Problems with rasscf

Is the geometry maybe (almost) symmetric, such that GATEWAY automatically detects a higher symmetry group, and therefore you need to specify the orbital numbers per irrep? Does the INPORB file have the same basis set you are using?