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|
*performance test 908
*Responsible person: Per-Åke Malmqvist
*Testing: SEWARD, SCF and CCSD(T) for CN
*Runtime: about 13 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
NoCD
Title
CN
NoPack
expert
Basis set
*
* Reference
*
* polarization and/or diffuse functions
* CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
* CARBON Diffuse (1s,1p,1d,1f)
C..... / inline
6. 3
* S-type functions
11 5
8236.00000000
1235.00000000
280.80000000
79.27000000
25.59000000
8.99700000
3.31900000
0.90590000
0.36430000
0.12850000
0.04402000
0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000
0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000
0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000
0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000
0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000
0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000
0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000
0.03937800 0.14038200 1.00000000 0.00000000 0.00000000
-0.00898300 0.59868400 0.00000000 0.00000000 0.00000000
0.00238500 0.39538900 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
* P-type functions
6 4
18.71000000
4.13300000
1.20000000
0.38270000
0.12090000
0.03569000
0.01403100 0.00000000 0.00000000 0.00000000
0.08686600 0.00000000 0.00000000 0.00000000
0.29021600 0.00000000 0.00000000 0.00000000
0.50100800 1.00000000 0.00000000 0.00000000
0.34340600 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
* D-type functions
3 3
1.09700000
0.31800000
0.10000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* F-type functions
2 2
0.76100000
0.26800000
1.00000000 0.00000000
0.00000000 1.00000000
*Cartesian
C 0.0 0.0 -0.5859 Angstrom
End of basis
Basis set
*
* Reference
*
* polarization and/or diffuse functions
* NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
* NITROGEN Diffuse (1s,1p,1d,1f)
N..... / inline
7. 3
* S-type functions
11 5
11420.00000000
1712.00000000
389.30000000
110.00000000
35.57000000
12.54000000
4.64400000
1.29300000
0.51180000
0.17870000
0.05760000
0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000
0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000
0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000
0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000
0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000
0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000
0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000
0.04126200 0.15181400 1.00000000 0.00000000 0.00000000
-0.00850800 0.59994400 0.00000000 0.00000000 0.00000000
0.00238400 0.38746200 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
* P-type functions
6 4
26.63000000
5.94800000
1.74200000
0.55500000
0.17250000
0.04910000
0.01467000 0.00000000 0.00000000 0.00000000
0.09176400 0.00000000 0.00000000 0.00000000
0.29868300 0.00000000 0.00000000 0.00000000
0.49848700 1.00000000 0.00000000 0.00000000
0.33702300 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
* D-type functions
3 3
1.65400000
0.46900000
0.15100000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* F-type functions
2 2
1.09300000
0.36400000
1.00000000 0.00000000
0.00000000 1.00000000
*Cartesian
N 0.0 0.0 0.5859 Angstrom
End of basis
NOGUess
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
&SCF &END
Occupied
6
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Outorbitals
Canonical
Spin
2
Symmetry
1
Iterations
50,50
THRS
1.0d-11 0.41d-6 0.41d-6
Nactel
1 0 0
Inactive
6
Ras2
1
LumOrb
LevShift
0.5
End of input
*-------------------------------------------------------------------------------
&MOTRA &END
JobIph
Frozen
1
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=E_CCSD
&CCSDT &END
Title
CN benchmark
Denominators
2
Shift
0.2,0.2
Accuracy
1.0d-9
Adaptation
1
Extrapolation
5,4
Triples
3
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 16:36:22 2020
*
#>> 1
#>> 2
#> E_SCF="-91.641388574117"/8
#>> 3
#> E_RASSCF="-92.218433894198"/8
#>> 4
#>> 5
>>EOF
|
