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*performance test 900
*Responsible person: Per-Åke Malmqvist
*Testing: SEWARD, RASSCF, CASPT2 for the ground state of Pyrrol
*Runtime: about 3 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
Title
Pyrrol
Symmetry
y x
*-------------------------------------------------------------------------------
Basis set
N.ano-l...4s3p2d.
N 0.000000 0.000000 0.000000
End of basis
*-------------------------------------------------------------------------------
Basis set
C.ano-l...4s3p2d.
C1 0.00000 2.13114 1.48885
C2 0.00000 1.34362 3.98662
End of basis
*-------------------------------------------------------------------------------
Basis set
H.ano-l...3s2p.
H0 0.00000 0.00000 -1.89590
H1 0.00000 3.98612 0.66289
H2 0.00000 2.57075 5.60831
End of basis
*-------------------------------------------------------------------------------
NOGUess
NoCD
End of input
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
&SCF &END
IVO
End of input
&RASSCF &END
LumOrb
Title
Pyrrol ground state
Symmetry
1
Spin
1
nActEl
6 0 0
Inactive
9 6 0 0
Ras2
0 0 5 2
CiRoot
1 1
1
Iter
70,20
CIMX
46
Tight
1.0D-12 1.0D-5
Thrs
1.0D-12 1.0D-5 1.0D-5
Levshft
0.1
End of input
>>export MOLCAS_THR=1
&CASPT2 &END
Title
Pyrrol
MaxIterations
10
*FOCK=G1
IPEA
0.0
Frozen
3 2 0 0
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 15:46:58 2020
*
#>> 1
#>> 2
#> E_SCF="-208.884894081534"/8
#>> 3
#> E_RASSCF="-208.949164137457"/8
#>> 4
#> E_CASPT2="-209.645860272972"/8
>>EOF
|
