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*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: STO-3G
* Symmetry: C1
* Features tested: RI SA-CASSCF gradient
* Responsible person: M.G. Delcey, I. Fdez. Galván
* Comments:
*-------------------------------------------------------------------------------
>>> FILE H2.xyz
2
Angstrom
H 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.720000
>>> EOF
>>> COPY H2.xyz .
&GATEWAY
Coord = H2.xyz
Basis = STO-3G
Group = NoSymm
RICD
&SEWARD
&SCF
&RASSCF
FileOrb = $Project.ScfOrb
RAS2 = 2
NActEl = 2 0 0
Charge = 0
CIRoot = 2 2 1
RlxRoot = 1
&ALASKA
Show
>>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="0.734968347978"/12
#>> 2
#> POTNUC="0.734968347978"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-1.894157207825"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-1.118661480853"/4
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.149607704602"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.149607704602"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.299215409204"/2
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-1.138695575207"/4
#> E_RASSCF[1]="-0.139084121301"/4
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.138424195215"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.138424195215"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.276848390430"/2
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="0.307870305418"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.307870305418"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.615740610836"/2
#>> 5
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.138424195215"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.138424195215"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.276848390430"/2
#>> 6
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.016677092672"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.016677092672"/6
#>> 7
>>EOF
|
