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|
*-------------------------------------------------------------------------------
* Molecule: Acrolein
* Basis: 6-31G
* Symmetry: C1
* Features tested: Singlet-triplet crossing optimization (with RASSCF)
* Responsible person: I. Fdez. Galván
* Comments:
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_REDUCE_PRT=NO
>>> EXPORT MOLCAS_NOCHECK=MLTPL,GRAD
>>> FILE acrolein.xyz
8
C 1.924 0.189 -0.005
C 0.569 -0.306 -0.284
C -0.603 0.304 0.234
O -1.760 -0.135 -0.025
H 2.370 0.948 -0.619
H 2.555 -0.310 0.704
H -0.506 1.170 0.869
H 0.433 -1.170 -0.911
>> EOF
>> COPY acrolein.xyz .
&GATEWAY
Coord=acrolein.xyz
Basis=6-31G
Group=NoSym
Constraints
a = EDiff
Value
a = 0.0
End of constraints
NoCD
>>> DoWhile
&SEWARD
>>> If (ITER ne 1)
>>> Copy Triplet.JobIph $Project.JobIph
>>> EndIf
&RASSCF
File = $Project.GssOrb
Spin = 3
NActEl = 2
RAS2 = 2
Charge = 0
>>> Copy $Project.JobIph Triplet.JobIph
&ALASKA
>>> Copy $Project.RunFile $Project.RunFile2
>>> If (ITER ne 1)
>>> Copy Singlet.JobIph $Project.JobIph
>>> EndIf
&RASSCF
File = $Project.GssOrb
Spin = 1
NActEl = 2
RAS2 = 2
Charge = 0
>>> Copy $Project.JobIph Singlet.JobIph
&ALASKA
&SLAPAF
>>> EndDo
>>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="100.692413538786"/12
#>> 2
#> POTNUC="100.692413538786"/6
#> SEWARD_MLTPL1X="3.635833066247"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.125320283515"/5
#>> 3
#> RASSCF_ITER="17"/8
#> E_RASSCF="-190.607759246653"/8
#>> 4
#>> 5
#> RASSCF_ITER="17"/8
#> E_RASSCF="-190.609045068076"/8
#>> 6
#>> 7
#>> 9
#> POTNUC="101.124734314576"/6
#> SEWARD_MLTPL1X="3.633405590087"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.126375337183"/5
#>> 10
#> RASSCF_ITER="12"/8
#> E_RASSCF="-190.610136654730"/8
#>> 11
#>> 12
#> RASSCF_ITER="11"/8
#> E_RASSCF="-190.610236014883"/8
#>> 13
#>> 14
#>> 16
#> POTNUC="101.186344510824"/6
#> SEWARD_MLTPL1X="3.631998379880"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.123467236372"/5
#>> 17
#> RASSCF_ITER="11"/8
#> E_RASSCF="-190.610479751760"/8
#>> 18
#>> 19
#> RASSCF_ITER="11"/8
#> E_RASSCF="-190.610481301652"/8
#>> 20
#>> 21
#>> 23
#> POTNUC="101.055588312852"/6
#> SEWARD_MLTPL1X="3.631051921335"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.121822633249"/5
#>> 24
#> RASSCF_ITER="13"/8
#> E_RASSCF="-190.610441631693"/8
#>> 25
#>> 26
#> RASSCF_ITER="13"/8
#> E_RASSCF="-190.610438356481"/8
#>> 27
#>> 28
#>> 30
#> POTNUC="101.054679191394"/6
#> SEWARD_MLTPL1X="3.631079634745"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.122815754916"/5
#>> 31
#> RASSCF_ITER="12"/8
#> E_RASSCF="-190.610541083457"/8
#>> 32
#>> 33
#> RASSCF_ITER="12"/8
#> E_RASSCF="-190.610540312294"/8
#>> 34
#>> 35
#> GEO_ITER="5"/8
#> POTNUC="101.051015198245"/6
#> SEWARD_MLTPL1X="3.631163810321"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.122645201857"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-190.610541143290"/8
#>> 36
>>EOF
|
