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*-------------------------------------------------------------------------------
* Molecule: Water
* Basis: ANO-RCC-MB
* Symmetry: C1
* Features tested: GENANO (Rydberg orbitals)
* Responsible person: I. Fdez. Galván
* Comments: X_fake to test ghost atoms very close to real atoms
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 5
Angstrom
O -0.33840 0.00380 0.23923
H -0.33510 -0.00190 -0.83277
H 0.67350 -0.00190 0.59353
X 0.25568 -0.00287 -0.18075
X_fake -0.33840 0.0038001 0.23923
Group = NoSym
Basis = ANO-rcc-MB,X.Rydberg...8s8p8d.,X_fake.ANO-rcc-MB
RICD
&SEWARD
&RASSCF
Spin = 2
Charge = 1
NActEl = 7
RAS2 = 6
>>> Copy $Project.RunFile RUN001
>>> Copy $Project.OneInt ONE001
>>> Copy $Project.RasOrb NAT001
&GENANO
Center = X4
Rydberg
>>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="8.200471759386"/12
#>> 2
#> SEWARD_MLTPL1X="-0.639483321007"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.072958546476"/5
#> POTNUC="8.200471759386"/12
#> SEWARD_MLTPL1X="-0.639483321007"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.317188153599"/5
#>> 3
#> RASSCF_ITER="8"/8
#> E_RASSCF="-75.679089285860"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.382423422392"/2
#> MLTPL__1[1]="-0.004294446742"/2
#> MLTPL__1[2]="-0.270363567368"/2
#> MLTPL__2[0]="0.212265865560"/2
#> MLTPL__2[1]="-0.004762284135"/2
#> MLTPL__2[2]="1.445493297541"/2
#> MLTPL__2[3]="-1.445936277925"/2
#> MLTPL__2[4]="0.003364707639"/2
#> MLTPL__2[5]="1.233670412365"/2
#>> 4
#> GENANO_CHKSUM="1.606212563239"/5
>>EOF
|
