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*-------------------------------------------------------------------------------
* Molecule: acrolein (CH2CHCHO) triplet
* Basis: ANO-RCC-MB
* Symmetry: C1
* Features tested: SCF (SPIN), RASSCF (CHAR + NACT, ALPH), active space change
* Responsible person: I. Fdez. Galván
* Comments: The SPIN keyword in SCF sets the multiplicity, as in RASSCF
* The number of inactive orbitals should be automatically computed: 8
* The beta orbitals are read from the UHF calculation
* Changing active space should still give an usable JOBIPH file
*-------------------------------------------------------------------------------
>>> FILE acrolein.xyz
8
C 1.879 0.125 0.000
C 0.618 -0.412 0.000
C -0.557 0.381 0.000
O -1.755 -0.111 0.000
H 2.040 1.188 0.000
H 2.754 -0.496 0.000
H -0.472 1.455 0.000
H 0.476 -1.479 0.000
>>> EOF
>>> COPY acrolein.xyz .
&GATEWAY
Coord = acrolein.xyz
Basis = ANO-RCC-MB
Group = NoSymm
NoCD
&SEWARD
&SCF
UHF
*Spin=3 (triplet) equivalent to zSpin=2 (two unpaired electrons)
Spin = 3
&RASSCF
* Read beta orbitals from UHF
FileOrb = $Project.UhfOrb
AlphaOrBeta = -1
Alter = 1
1 12 13
Frozen = 4
RAS2 = 5
*NACT+CHAR implicitly define INAC
NActEl = 6 0 0
Charge = 0
CIRoot = 2 2 1
*This line is not necessary, since the spin was set in SCF
* Spin = 3
&RASSCF
*Read previous file
JobIph
*Increase active electrons and orbitals
NActEl = 8 0 0
RAS2 = 7
Charge = 0
CIRoot = 2 2 1
&CASPT2
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* 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
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="101.716050033701"/12
#>> 2
#> SEWARD_MLTPL1X="3.550795390581"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2159.056621351134"/5
#> POTNUC="101.716050033701"/12
#> SEWARD_MLTPL1X="3.550795390581"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-40.227788326447"/5
#>> 3
#> SCF_ITER="17"/8
#> E_SCF="-190.597108698559"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.522816388069"/5
#> MLTPL__1[1]="0.253968172528"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-2.346775563703"/5
#> MLTPL__2[1]="-1.273853791615"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="3.777080847143"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-1.430305283439"/5
#>> 4
#> RASSCF_ITER="10"/8
#> E_RASSCF[0]="-190.616944322381"/8
#> E_RASSCF[1]="-190.593165627592"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.472101399343"/5
#> MLTPL__1[1]="0.239582624603"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-2.143659328502"/5
#> MLTPL__2[1]="-1.181915567732"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="3.706789833463"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-1.563130504962"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.950461064357"/5
#> MLTPL__1[1]="0.184669685862"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-3.091250501874"/5
#> MLTPL__2[1]="-1.236979253624"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="2.841774428649"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="0.249476073226"/5
#>> 5
#> RASSCF_ITER="17"/8
#> E_RASSCF[0]="-190.633773777051"/8
#> E_RASSCF[1]="-190.610077756129"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.470066560654"/5
#> MLTPL__1[1]="0.254147042026"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-2.096859061934"/5
#> MLTPL__2[1]="-1.165737067934"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="3.629408283006"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-1.532549221072"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.955597452564"/5
#> MLTPL__1[1]="0.178267428395"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-3.104537951938"/5
#> MLTPL__2[1]="-1.249125189177"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.851915501140"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="0.252622450798"/5
#>> 6
#> E_CASPT2="-190.757024662079"/8
#> E_CASPT2="-190.728087621741"/8
>>EOF
|
