Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

RASSI related help in open molcas

Dear All
I had a following active space (.ScfOrb file):

#INDEX
* 1234567890
0 3iii222222
1 2sssssssss

I was performing RASSI calculations with MOLCAS 7.8 which works perfectly but in openMolcas the same input gives an error. I think I have to use HEXS or something similar to overcome this. First part is core excitations and last is valence excitations. Can anybody help me in this regard? MOLCAS 7.8 based input was as follows:

&GATEWAY
    coord
     3
    
H.aug-cc-pvdz    -0.00312    0.00000    0.04026
C.aug-cc-pvtz     0.00661    0.00000    1.07112
N.aug-cc-pvtz     0.01672    0.00000    2.22444
group
    nosym
  &SEWARD
 >>>export CurDir = /mypath
 >>>copy $CurDir/$Project.ScfOrb INPORB
  &RASSCF
    Nactel
      8 0 1
    CIroot
      5 5 1
    Supsym
      1
      1 11
    LumOrb
 > COPY $Project.JobIph JOB001
 >>>export CurDir = /mypath
 >>>copy $CurDir/$Project.ScfOrb INPORB
  &RASSCF
    Nactel
      8 0 2
    CIroot
      16 16 1
    Supsym
      1
      1 11
    LumOrb
 > COPY $Project.JobIph JOB002
&RASSI
    MEES
    NR of JOBIPHS
      2 5 16
      1 2 3 4 5
      1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16

bass

Member

Registered: 2018-12-05

Posts: 11

Re: RASSI related help in open molcas

Excuse me
i'd ask about the keyword:
(Supsym
      1
      1 11)
in you file, what is it mean?
Thanks