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*-------------------------------------------------------------------------------
* Molecule: N2
* Basis: ano-rcc-vdzp
* Symmetry: D2h
* Features tested: GASSCF
* Responsible person: Sam Stoneburner
* Comments: GASSCF input test
*-------------------------------------------------------------------------------
>export MOLCAS_PRINT=VERBOSE
&GATEWAY
coord
2
N 0.546237924 0.000000000 0.000000000
N -0.546237924 0.000000000 0.000000000
basis
ano-rcc-vdzp
group
full
End of Input
&SEWARD
End of Input
&SCF
&RASSCF
Lumorb
Symmetry
1
Spin
1
NACTEL
6 0 0
Inactive
2 2 0 0 0 0 0 0
GASSCF
8
1 1 1 1 1 1 0 0 !1
6 6
0 0 0 0 0 0 0 0 !2
6 6
0 0 0 0 0 0 0 0 !3
6 6
0 0 0 0 0 0 0 0 !4
6 6
0 0 0 0 0 0 0 0 !5
6 6
0 0 0 0 0 0 0 0 !6
6 6
0 0 0 0 0 0 0 0 !7
6 6
0 0 0 0 0 0 0 0 !8
6 6
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="23.734788612605"/12
#>> 2
#> SEWARD_MLTPL1X="1.032240075944"/5
#> SEWARD_KINETIC="112142.572500000024"/5
#> SEWARD_ATTRACT="-3057.662782817679"/5
#> POTNUC="23.734788612605"/12
#> SEWARD_MLTPL1X="1.032240075944"/5
#> SEWARD_KINETIC="22.193500357199"/5
#> SEWARD_ATTRACT="-50.041915023451"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-109.043869568228"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.827573483945"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.413786741973"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.413786741973"/5
#>> 4
#> RASSCF_ITER="17"/8
#> E_RASSCF="-109.179297744029"/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]="-1.118770614946"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.559385307473"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.559385307473"/5
>>EOF
|
