Molcas Forum

freshman1234

Member

Registered: 2017-02-23

Posts: 18

[SOLVED] about geometry optimization of doublet with SA-CASSCF

Hello, I performed the calculation of geometry optimization with SA-CASSCF, but the job terminate with " Error in definition of molecular charge!"  My input file is as follow, is there somthing wrong with it ? Thanks for your help!

>>COPY  /home/molcas/bis-cl/space/di-Cl-space-ExRoot5.RasOrb INPORB

>>> Export MOLCAS_MAXITER=500
>>> export MOLCAS_REDUCE_PRT=NO
>>>Do while
&SEWARD &END
Title
cc-pvdz.
Expert
Basis set
H    / inline
          1.   1
* S-type functions
    4    2
             13.0100000
              1.9620000
              0.4446000
              0.1220000
      0.0196850              0.0000000
      0.1379770              0.0000000
      0.4781480              0.0000000
      0.5012400              1.0000000
* P-type functions
    1    1
              0.7270000
      1.0000000
H1                 -3.73299900    1.62860700   -0.11951900 Angstrom
H2                 -2.08086800    6.23832700    0.06007100 Angstrom
H3                 -5.39664800    3.48173700   -0.11494700 Angstrom
H4                 -0.03600600    6.38940200   -0.07302000 Angstrom
H5                  2.35262300    2.11969600   -0.04381400 Angstrom
H6                  3.68055700    4.19989200   -0.10535700 Angstrom
                                          .
                                          .
                                          .
                                          .
                                          .
                                          .
End of Basis
>>> If (Iter=1)<<<
&SCF
Title
D2 minimum optimization
>>> EndIf <<<
&RASSCF &END
TITLE
 use scforb
 Spin
   2
 Nactel
 13 0 0
 Ras2
 12
 Inactive
 118
 LumOrb
CiRoot
5 5 1
Thrs
 1.0e-05,1.0e-1,1.0e-1
Rlxroot
 2
&SLAPAF
MaxStep
1.0
Thrs
1.0D-06 3.0D-04
>>>EndDo
&GRID_IT
 All; Ascii
End of Input

And the out file is as below:

                                          .
                                          .
                                          .
                                          .
                                          .
                                          .
++    Orbital specifications:
      -----------------------

      Symmetry species               1
                                     a
      Frozen orbitals                0
 WrInp: Error in definition of molecular charge!
 Current implementation only allows double occupations.
 Tot_Charge    :   0.0000000000000000
 Tot_El_Charge :  -249.00000000000000
 Tot_Nuc_Charge:   249.00000000000000
--- Stop Module:  scf at Wed Jun  7 12:32:06 2017 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  auto at Wed Jun  7 12:32:07 2017 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 3 hours and 2 minutes
--- Stop Module:  auto at Wed Jun  7 12:32:07 2017 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 3 hours and 2 minutes
"di-Cl-Root2-opt.out" 2134L, 97992C

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] about geometry optimization of doublet with SA-CASSCF

Note that it's SCF that's failing, it never reached RASSCF. The error message should give you a hint:

 WrInp: Error in definition of molecular charge!
 Current implementation only allows double occupations.

You have an odd number of electrons, so you must specify "UHF". Alternatively, you could make your system charged in the SCF step (it's only used to get some starting orbitals, should not affect the RASSCF calculation), or use directly the guessed orbitals.

freshman1234

Member

Registered: 2017-02-23

Posts: 18

Re: [SOLVED] about geometry optimization of doublet with SA-CASSCF

Thanks for your help. I have solved the problem.