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|
*-------------------------------------------------------------------------------
* Molecule: Ozone
* Basis: ANO-RCC-vtzp
* Symmetry: C2v
* Features tested: GASSCF
* Responsible person: Sam Stoneburner
* Comments: GASSCF excitation test (adapted an input by Konstantinos Vogiatzis)
*-------------------------------------------------------------------------------
>export MOLCAS_PRINT=VERBOSE
&GATEWAY
coord
3
angstrom
O 0.0000000 -1.0853616 0.2216040
O 0.0000000 0.0000000 -0.4432081
O 0.0000000 1.0853616 0.2216040
Basis
ANO-RCC-vtzp
End of Input
&SEWARD
Relativistic = R02O02
CHOLESKY
End Of Input
&SCF
End Of Input
&RASSCF &END
Title= 1 1^A_1 (GS)
NACTEL
12 0 0
Inactive
5 0 0 2
RAS2
3 2 1 3
Symmetry
1
Spin
1
orblisting
all
ITERation
200 100
CIMX
200
CIROOT
1 1 1
Sdav
500
PRWF
0.01
End of Input
>>COPY $Project.RasOrb.1 $Project.GS.RasOrb
>>COPY $Project.GS.RasOrb INPORB
&RASSCF &END
Title= 1 1^A_1 (GS) - GAS(1)
Lumorb
Inactive
4 0 0 2
GASScf
2
3 0 0 3
7 8
0 2 1 0
12 12
Symmetry
1
Spin
1
orblisting
all
ITERation
200 100
CIMX
200
CIROOT
1 1 1
Sdav
500
PRWF
0.01
End of Input
>>COPY $Project.GS.RasOrb INPORB
&RASSCF &END
Title= 1 1^B_1 (VEE)
Lumorb
Inactive
4 0 0 2
GASScf
2
3 0 0 3
7 8
0 2 1 0
12 12
Symmetry
2
Spin
1
orblisting
all
ITERation
200 100
CIMX
200
CIROOT
1 1 1
Sdav
500
PRWF
0.01
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* 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
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="68.819510578207"/12
#>> 2
#> SEWARD_MLTPL1X="0.000003435447"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4149.362101654293"/5
#> POTNUC="68.819510578207"/12
#> SEWARD_MLTPL1X="0.062150751312"/5
#> SEWARD_KINETIC="29.404283274832"/5
#> SEWARD_ATTRACT="-66.606881038431"/5
#>> 3
#> SCF_ITER="13"/8
#> E_SCF="-224.515646355538"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.316640251227"/2
#> MLTPL__2[0]="1.241593503064"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-1.517146919890"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.275553416826"/2
#>> 4
#> RASSCF_ITER="28"/8
#> E_RASSCF="-224.421907995955"/4
#> MLTPL__0="-2.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.677096437775"/2
#> MLTPL__2[0]="5.130627609700"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-8.883550973069"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="3.752923363369"/2
#>> 5
#> RASSCF_ITER="25"/8
#> E_RASSCF="-224.742740784953"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.217445212878"/2
#> MLTPL__2[0]="1.442628380559"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-1.325658809523"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.116969571036"/2
#>> 6
#> RASSCF_ITER="15"/8
#> E_RASSCF="-224.647498524649"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.041617718205"/2
#> MLTPL__2[0]="0.431152081633"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-1.127472537676"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.696320456043"/2
>>EOF
|
