Molcas Forum

macardosa

Member

Registered: 2023-07-22

Posts: 1

MRCI Geometry Optimization

Dear Molcas forum,

I want to optimized a geometry at MRCI level using the following input:

&GATEWAY
 Title= Minimum Ground State
 coord=input.xyz
 basis = 6-311G**
 group = Nosym

 >>> Do While

 &SEWARD

 &RASSCF
   NACTEL = 11
   Spin = 2
   Inactive = 2
   Ras2 = 7
   CIROOT = 4 4 1
   RLXROOT = 1

 &MOTRA
    Title= Transform one- and two-electron integrals from AO to MO basis

 &GUGA
   Title= Generat coupling coefficients for MRCI
   SPIN= 2
   NACTel= 11
   INACtive= 2
   ACTIve= 7
   CIALL= 1

 &MRCI
    SDCI ; ROOT = 1

 &SLAPAF
   THRS = 0.0D0 1.0D-6
 >>> End Do

input.xyz is

6
ethylene
  H    0.0000000    0.9255527    1.2397540
  C   -0.0000000    0.0000000    0.6674750
  H   -0.0000000   -0.9255527    1.2397540
  C    0.0000000   -0.0000000   -0.6674750
  H    0.0000000    0.9255527   -1.2397540
  H   -0.0000000   -0.9255527   -1.2397540

But the computation stoped with the error:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: MCLR module cannot handle frozen orbitals!                    ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: mclr at Fri Jul 21 20:31:04 2023 /rc=-6 ---
*** files: xmldump

.########################.
.# Non-zero return code #.
.########################.

Could you suggest me any solution to this problem?
Maybe I did not write correctly the MOLCAS input: I wrote it as I understood from the manual.

Kind regards
Manuel

Nuno

Member

Registered: 2016-01-15

Posts: 16

Re: MRCI Geometry Optimization

The message seems pretty self-explanatory.

You need to set

&MOTRA
 Frozen = 0