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**********************************************************************
* Molecule: CO2
* Basis: def-SVP
* Symmetry: C2v
* Features tested: Cholesky decomposition (seward),
* Cholesky SCF (algo=3),
* Scaled Opposite-Spin (SOS) MP2.
*
* Responsable person: F. Aquilante 070517
**********************************************************************
>>> export MOLCAS_NPROCS=1
&SEWARD &END
Title
CO2 molecule
Symmetry
x z
Cholesky
ThrCholesky
1.0d-6
Basis Set
C.def-SVP.....
C 0.0 0.0 0.0
End Of Basis
Basis Set
O.def-SVP.....
O 0.0 0.0 2.5
End Of Basis
End Of Input
&SCF &END
Title
CO2 molecule
ChoInput
Algorithm
3
EndChoInput
Charge
0
End Of Input
&MBPT2 &END
sosmp2
OEDThreshol
1.0d-8
OSFActor
1.3d0
ThrCholesky
1.0d-6
EndOfInput
>>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="51.200000000000"/12
#> SEWARD_MLTPL1X="0.091823661156"/5
#> SEWARD_KINETIC="16.088393843758"/5
#> SEWARD_ATTRACT="-40.424119474082"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-187.369654427373"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="2.410021385338"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="2.410021690598"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="-4.820043075937"/3
#>> 3
#> E_MP2="-187.864922795881"/6
#> HF_REF_WEIGHT="1"/6
>>EOF
|
