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*performance test 917 replaces test 913
*Responsible person: Roland Lindh (913), PÅ Malmqvist (917)
*Testing: SEW,SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF for H2O
*Comment: Numerical frequencies
*Runtime: about 5 min.
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD
NoCD
Title
water, OH=0.972933 A, HOH=104.32 deg, ANO-L 3s2p1d/2s1p
Symmetry
x
Basis set
H.ANO-L...2s1p.
H1 0.000000 1.451990 -1.127870
H2 0.000000 -1.451990 -1.127870
End of basis
Basis set
O.ANO-L...3s2p1d.
O 0.000000 0.000000 0.000000
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 of input
>>> ENDIF <<<
*-------------------------------------------------------------------------------
&RASSCF
Title
water Cs Act orb 6,2 Act el 8, energy: -76.17598395 (CASSCF)
NACTEL
8 0 0
Inactive
1 0
Ras2
6 2
ITER
100 100
LUMORB
Tight
1.0D-9 1.0D-5
Thrsh
1.0D-10 1.0D-2 1.0D-6
End of Input
*-------------------------------------------------------------------------------
&CASPT2
* water
* energy: -76.2639682490 (CASPT2)
MaxIterations
20
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
End of Input
*-------------------------------------------------------------------------------
&Slapaf &End
* water
* Harm freq (cm-1) : 1622.57 3783.79 3915.59
* IR inten (km/mol): 70.7 23.6 184.0
Numerical Hessian
Iterations
0
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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#> NUMERICAL_HESSIAN[0]="0.543688708833"/2
#> NUMERICAL_HESSIAN[1]="0.000000008058"/2
#> NUMERICAL_HESSIAN[2]="0.000000036831"/2
#> NUMERICAL_HESSIAN[3]="0.000000008058"/2
#> NUMERICAL_HESSIAN[4]="0.393121693639"/2
#> NUMERICAL_HESSIAN[5]="0.178562584957"/2
#> NUMERICAL_HESSIAN[6]="0.000000036831"/2
#> NUMERICAL_HESSIAN[7]="0.178562584957"/2
#> NUMERICAL_HESSIAN[8]="0.290108614192"/2
#> NUMERICAL_IR_INTENSITIES[0]="71.477215056969"/2
#> NUMERICAL_IR_INTENSITIES[1]="27.300712006511"/2
#> NUMERICAL_IR_INTENSITIES[2]="109.084872231396"/2
>>EOF
|
