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*performance test 914
*Responsible person: Roland Lindh
*Testing: CASPT2.minimum_optimization, C2v for H2O
*Runtime: about 1 min. (less than 20 seconds)
*-------------------------------------------------------------------------------
*CASPT2 minimum energy optimization for water in C2v
*
>>export MOLCAS_THR=2
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,SCF_ITER
>>> Do while
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
NoCD
Title
H2O caspt2 minimum optimization
Symmetry
X Z
Basis set
O.ANO-S...3s2p1d.
O 0.000000 0.000000 0.000000 Angstrom
End of basis
Basis set
H.ANO-S...2s1p.
H1 0.000000 0.758602 0.504284 Angstrom
End of basis
End of input
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2
>>> If ( Iter = 1 ) <<<
&SCF &END
Title
H2O caspt2 minimum optimization
End of input
>>> EndIf <<<
&RASSCF &END
Title
H2O caspt2 minimum optimization
nActEl
8 0 0
Inactive
1 0 0 0
Ras2
3 1 2 0
End of input
&CASPT2 &END
Title
H2O caspt2 minimum optimization
Frozen
1 0 0 0
End of Input
&ALASKA &END
End of input
&SLAPAF &END
End of input
>>> EndDo
>>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 15:46:58 2020
*
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#> GEO_ITER="6"/8
#> POTNUC="9.028781542619"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.222783298181"/5
#>> 43
>>EOF
|
