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|
*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: AUG-CC-PVDZ
* Symmetry: D2h
* Features tested: Cholesky decomposition (seward),
* SCF,
* MBPT2.
* Responsible person: T. B. Pedersen 050402/050405
* Comments: Restart decomposition, use DA files for vector I/O.
* Check Cholesky SCF algorithm 3.
* Check algorithms 0,1,2 for MP2 with and without various options.
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
>export MOLCAS_TRAP=off
&SEWARD &END
Title
A Cholesky test: benzene, aug-cc-pVDZ. This calculation will fail: ChoMax is set too low.
Cholesky
symmetry
x y z
ChoInput
OneStep
Address mode
2
ChoMax
100
ThrCom
1.0d-6
EndChoInput
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
>export MOLCAS_TRAP=on
&SEWARD &END
Title
A Cholesky test: benzene, aug-cc-pVDZ. This calculation is restarted.
Cholesky
symmetry
x y z
ChoInput
OneStep
Address mode
2
RstDia
RstCho
Reorder
ThrCom
1.0d-6
EndChoInput
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
Cholesky
ChoInput
Algorithm
3
EndChoInput
Occupation
6 1 4 1 5 1 3 0
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 0 (conventional with Cholesky integrals).
Freeze
6
ChoAlgorithm
0
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 1
Freeze
6
ChoAlgorithm
1
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 2
Freeze
6
ChoAlgorithm
2
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 1, Forcebatch
Freeze
6
ChoAlgorithm
1
Forcebatch
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 2, Forcebatch
Freeze
6
ChoAlgorithm
2
Forcebatch
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 1, decoMP2
Freeze
6
ChoAlgorithm
1
DecoMP2
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 2, decoMP2
Freeze
6
ChoAlgorithm
2
DecoMP2
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 1, decoMP2, Forcebatch
Freeze
6
ChoAlgorithm
1
Forcebatch
DecoMP2
Verbose
End of Input
&MBPT2 &END
Title
benzene/avdz. This run: Algo 2, decoMP2, Forcebatch
Freeze
6
ChoAlgorithm
2
Forcebatch
DecoMP2
Verbose
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
#> POTNUC="203.337793449826"/12
#> SEWARD_MLTPL1X="0.665533876533"/5
#> SEWARD_KINETIC="0.498616438323"/5
#> SEWARD_ATTRACT="-10.224818940609"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-230.728020127060"/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]="-6.923596535110"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="3.461799051164"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="3.461797483946"/3
#>> 4
#> E_MP2="-231.538729786053"/6
#> HF_REF_WEIGHT="0.761742766289"/6
#>> 5
#> E_MP2="-231.538729786053"/6
#> HF_REF_WEIGHT="0.761742766289"/6
#>> 6
#> E_MP2="-231.538729786053"/6
#> HF_REF_WEIGHT="0.761742766289"/6
#>> 7
#> E_MP2="-231.538729786053"/6
#> HF_REF_WEIGHT="0.761742766289"/6
#>> 8
#> E_MP2="-231.538729786053"/6
#> HF_REF_WEIGHT="0.761742766289"/6
#>> 9
#> E_MP2="-231.538727619306"/6
#> HF_REF_WEIGHT="0.761743144241"/6
#>> 10
#> E_MP2="-231.538727619306"/6
#> HF_REF_WEIGHT="0.761743144241"/6
#>> 11
#> E_MP2="-231.538727619306"/6
#> HF_REF_WEIGHT="0.761743144241"/6
#>> 12
#> E_MP2="-231.538727619306"/6
#> HF_REF_WEIGHT="0.761743144241"/6
>>EOF
|
