Molcas Forum

muchovae

Member

Registered: 2025-05-14

Posts: 1

RAES for symmetric molecules

Hi, I'm running calculations for RAES in openmolcas for pyrrole. I can run the calculations in Cs symmetry and everything works fine, but in C2v the r2TM_K2V files and subsequent use of auger_main.py just gives 0.0 for Gammas. Down is the input, I do everything according to the examples. Is there pls some trcik I'm missing? Thanks a lot, best, eva

&GATEWAY
 EXPERT
 Symmetry
 xy y

 Basis set
 N.ANO-L-VTZP..
 Spherical all
 N         0.0000000000    0.0000000000    1.1141798830  /Angstrom
 End of basis set

 Basis set
 C.ANO-L-VTZP..
 Spherical all
 C1         1.1146247257    0.0000000000    0.3288057468  /Angstrom
 C2         0.7068050201    0.0000000000   -0.9754345139  /Angstrom
 End of basis set

 Basis set
 H.ANO-L-VTZP..
 Spherical all
 H1         0.0000000000    0.0000000000    2.1164058189  /Angstrom
 H2         2.1033512276    0.0000000000    0.7586480515  /Angstrom
 H3         1.3547893522    0.0000000000   -1.8360171116  /Angstrom
 End of basis set

&SEWARD

&SCF
  KSDFT=B3LYP
>> COPY $Project.ScfOrb INPORB

&RASSCF
Lumorb
Symmetry
1
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
24 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
CIRO
1 1 1
>>> COPY $Project.JobIph $Project.JobIph_gs
>>> COPY $Project.RasOrb $Project.RasOrb_gs

>> COPY $Project.ScfOrb INPORB
&RASSCF
Lumorb
Symmetry
4
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
24 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
HEXS
1
1
CIRO
2 2 1
>> COPY $Project.JobIph $Project.JobIph_CORE_B2

>> COPY $Project.ScfOrb INPORB
&RASSCF
Lumorb
Symmetry
1
Spin
2
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
23 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
OrbListing = All
OrbAppear = Full
CIRO
10 10 1
>> COPY $Project.JobIph $Project.JobIph_A1

>> COPY $Project.ScfOrb INPORB
&RASSCF
Lumorb
Symmetry
2
Spin
2
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
23 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
OrbListing = All
OrbAppear = Full
CIRO
15 15 1
>> COPY $Project.JobIph $Project.JobIph_B1

>> COPY $Project.ScfOrb INPORB
&RASSCF
Lumorb
Symmetry
3
Spin
2
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
23 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
OrbListing = All
OrbAppear = Full
CIRO
10 10 1
>> COPY $Project.JobIph $Project.JobIph_A2

>> COPY $Project.ScfOrb INPORB
&RASSCF
Lumorb
Symmetry
4
Spin
2
SUPSym
1
 1 3
1
 1 2
0; 0
nActEl
23 1 0
ALTEr=  2;  1  3  5; 2  2  3
Inactive
4 2 0 0
Ras1
1 1 0 0
Ras2
5 3 2 3
Ras3
0 0 0 0
OrbListing = All
OrbAppear = Full
CIRO
10 10 1
>> COPY $Project.JobIph $Project.JobIph_B2

>> COPY $Project.JobIph_CORE_B2 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.15
End of input
>> COPY $Project.JobMix $Project.JobMix_CORE_B2
>> COPY $Project.JobMix_CORE_B2 JOB001

>> COPY $Project.JobIph_A1 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.15
End of input
>> COPY $Project.JobMix $Project.JobMix_A1x
>> COPY $Project.JobMix_A1x JOB002

>> COPY $Project.JobIph_B1 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.15
End of input
>> COPY $Project.JobMix $Project.JobMix_B1x
>> COPY $Project.JobMix_B1x JOB003

>> COPY $Project.JobIph_A2 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.15
End of input
>> COPY $Project.JobMix $Project.JobMix_A2x
>> COPY $Project.JobMix_A2x JOB004

>> COPY $Project.JobIph_B2 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.15
End of input
>> COPY $Project.JobMix $Project.JobMix_B2x
>> COPY $Project.JobMix_B2x JOB005


&RASSI
 Nrof JobIphs =  5 all
 CIPRint
 Ejob
 TDYS
 1
 C1 1s
 Dyson
 End of input