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*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: AUG-CC-PVDZ
* Symmetry: D2h
* Features tested: Cholesky decomposition (seward),
* SCF with LK scheme,
* MBPT2.
* Responsible person: T. B. Pedersen 050331 F. Aquilante 061116
* Comments: The SCF and MBPT2 run with default
* settings and this test may
* therefore be quite sensitive to changes in the Cholesky core
* routines (this is the entire purpose, actually!!).
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
&SEWARD &END
Title
A Cholesky test: benzene, aug-cc-pVDZ.
symmetry
x y z
Cholesky
ThrC
1.0d-6
Basis set
H.aug-cc-pVDZ.Kendall.5s2p.3s2p..
H1 0.0000000000000 0.0000000000000 -4.6808516337229 bohr
H2 0.0000000000000 4.0537364258210 -2.3404258168615 bohr
End of Basis set
Basis set
C.aug-cc-pVDZ.Kendall.10s5p2d.4s3p2d..
C1 0.0000000000000 0.0000000000000 -2.6399474090880 bohr
C2 0.0000000000000 2.2862615207610 -1.3199737045440 bohr
End of Basis set
End of Input
&SCF &END
Occupation
6 1 4 1 5 1 3 0
End of Input
&MBPT2 &END
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="203.337793449826"/12
#> SEWARD_MLTPL1X="0.665533876533"/5
#> SEWARD_KINETIC="0.498616438323"/5
#> SEWARD_ATTRACT="-10.224818940609"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-230.728019984037"/6
#> MLTPL__0="-0.000000000001"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-6.923597083833"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="3.461817333825"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="3.461779750008"/3
#>> 3
#> E_MP2="-231.538728764485"/6
#> HF_REF_WEIGHT="0.761742883202"/6
>>EOF
|
