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|
*-------------------------------------------------------------------------------
* System: 2 H atoms
* Basis: ano-rcc-vdzp
* Features tested: Frenkel exciton energies
* Responsible person: A. Kaiser
*-------------------------------------------------------------------------------
> IF ($MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>>> FILE A.xyz
1
H 0.0 0.0 0.0
>>> EOF
>>> FILE B.xyz
1
H 0.0 0.0 2.0
>>> EOF
> COPY A.xyz .
> COPY B.xyz .
> export MOLCAS_PRINT=2
***** INTEGRALS OF A+B ******
&GATEWAY
coord=A.xyz
coord=B.xyz
bsse=2
Basis=ano-rcc-vdzp
NoMove
Group=Nosym
ricd
&SEWARD
>>> COPY $Project.RunFile AUXRFIL1
***** SYSTEM B ******
&GATEWAY
coord=B.xyz
Basis=ano-rcc-vdzp
NoMove
Group=Nosym
&SEWARD
&RASSCF
spin = 2
inactive = 0
nactel = 1 0 0
ras2 = 3
ciroot = 3 3 1
&RASSI
EJOB
Nr of Job = 1 all
TRD1
TRDI
MONB
***nuc pot for B ****
&GATEWAY
coord=A.xyz
coord=B.xyz
bsse=1
Basis=ano-rcc-vdzp
NoMove
Group=Nosym
&SEWARD
fake ricd
>>> COPY $Project.RunFile AUXRFIL2
***** SYSTEM A ******
&GATEWAY
coord=A.xyz
Basis=ano-rcc-vdzp
NoMove
Group=Nosym
&SEWARD
&RASSCF
spin = 2
inactive = 0
nactel = 1 0 0
ras2 = 3
ciroot = 3 3 1
***** CALC OF TMDs AND EXCITONIC HAMILTONIAN *****
&RASSI
EJOB
Nr of Job = 1 all
TRD1
TRDI
MONA
EXCItonics
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-239-gf52005b23
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Fri Oct 25 17:26:19 2024
*
#>> 1
#> POTNUC="0.0"/12
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-21.915810569015"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-1.105198568461"/5
#>> 3
#> POTNUC="0.0"/12
#>> 4
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-21.915810569015"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-1.105198568461"/5
#>> 5
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-0.497667222890"/8
#> E_RASSCF[1]="0.003618056650"/8
#> E_RASSCF[2]="0.426879037120"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.671412211862"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.671412211862"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.342824423724"/5
#>> 6
#> E_RASSI[0]="-0.497667222890"/9
#> E_RASSI[1]="0.003618056650"/9
#> E_RASSI[2]="0.426879037120"/9
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.505294186651"/6
#> TMS(SF,LEN)="0.064048204915"/6
#> TVC(SF,LEN)="0.0"/6
#> TVC(SF,LEN)="0.905427033886"/6
#> TVC(SF,LEN)="0.476425494954"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.236787708398"/6
#> TMS(SF,VEL)="0.416181559275"/6
#>> 7
#> POTNUC="0.0"/12
#>> 8
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-0.264588605272"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-0.264037159019"/5
#>> 9
#> POTNUC="0.0"/12
#>> 10
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-21.915810569015"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-1.105198568461"/5
#>> 11
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-0.497667222890"/8
#> E_RASSCF[1]="0.003618056650"/8
#> E_RASSCF[2]="0.426879037120"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.671412211862"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.671412211862"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.342824423724"/5
#>> 12
#> E_RASSI[0]="-0.497667222890"/9
#> E_RASSI[1]="0.003618056650"/9
#> E_RASSI[2]="0.426879037120"/9
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.505294186651"/6
#> TMS(SF,LEN)="0.064048204915"/6
#> TVC(SF,LEN)="0.0"/6
#> TVC(SF,LEN)="0.905427033886"/6
#> TVC(SF,LEN)="0.476425494954"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.236787708398"/6
#> TMS(SF,VEL)="0.416181559275"/6
#> E_FRENKEL[0]="-0.002368097651"/6
#> E_FRENKEL[1]="13.497159297867"/6
#> E_FRENKEL[2]="13.607733162907"/6
#> E_FRENKEL[3]="24.466600149834"/6
#> E_FRENKEL[4]="25.615247815346"/6
#> FRENKEL_OSCSTR[0]="0.0"/6
#> FRENKEL_OSCSTR[1]="0.000038082369"/6
#> FRENKEL_OSCSTR[2]="0.988656952500"/6
#> FRENKEL_OSCSTR[3]="0.0"/6
#> FRENKEL_OSCSTR[4]="0.000000269896"/6
#> FRENKEL_OSCSTR[5]="0.058264062660"/6
#> FRENKEL_OSCSTR[6]="0.0"/6
#> FRENKEL_OSCSTR[7]="0.0"/6
#> FRENKEL_OSCSTR[8]="0.066770510533"/6
#> FRENKEL_OSCSTR[9]="0.000010644146"/6
>>EOF
|
