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*-------------------------------------------------------------------------------
* Molecule: Benzene (D2h)
* Basis: ANO-L
* Symmetry: Yes
* Features tested: SEWARD(ZMAT), SCF, MBPT2
* Responsible person: Giovanni Ghigo (GG)
* Comments: Test for ZMAT with ghost X atoms in SEWARD.
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
&SEWARD &END
NoCD
Symmetry
X Y Z
XBAS
H.ANO-L...2s1p.
C.ANO-L...3s2p1d.
End of basis
ZMAT
Z
Z 1 1.0
C1 1 1.40 2 90.
C2 1 1.40 2 90. 3 60.
H1 1 2.48 2 90 3 0.
H2 1 2.48 2 90 3 60.
End of input
&SCF &END
End of input
&MBPT2 &END
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="202.967846779821"/12
#> SEWARD_MLTPL1X="2.645616576271"/5
#> SEWARD_KINETIC="16.054705003442"/5
#> SEWARD_ATTRACT="-43.706829169023"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-230.757628917446"/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]="3.651374671805"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.651374671932"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-7.302749343737"/5
#>> 3
#> E_MP2="-231.537235100796"/8
#> HF_REF_WEIGHT="0.764144109373"/8
>>EOF
|
