File: 905.input

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openmolcas 25.02-2
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*performance test 905
*Responsible person: Per-Åke Malmqvist
*Testing: SEWARD, RASSCF, CASPT2 2*H2O
*Runtime: about 7 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
 &SEWARD &END
Pkthre
1.0D-11
Basis set
O.ANO-L...4s3p2d1f.
O1       .00000000  -2.00000000    .00000000
O2       .00000000   2.00000000    .00000000
End of basis
Basis set
H.ANO-L...3s2p1d.
H1A     1.43354233  -2.00000000    .95295406
H1B    -1.43354233  -2.00000000    .95295406
H2A     1.43354233   2.00000000    .95295406
H2B    -1.43354233   2.00000000    .95295406
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
>> COPY StartOrb INPORB

*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL
 &RASSCF &END
Title
 A couple of water molecules
Nactel
  8  0  0
Spin
  1
Inactive
   6
Ras2
  10
Lumorb
LevShift
 0.6D0
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 A couple of water molecules
MaxIterations
20
IPEA
 0.0
Frozen
  2
End of input
*-------------------------------------------------------------------------------


>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1
     116
     116
#ORB
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* ORBITAL    1  115
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* ORBITAL    1  116
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.197890659387E+010.198598215328E+01
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.205296093831E+02-.205292944765E+02-.124051833504E+01-.117447083833E+01
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.697407350088E+000.716788662949E+000.774595642662E+000.786338036412E+00
0.818696995344E+000.939598590247E+000.962368822591E+000.987878816701E+00
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0.126518746766E+010.137825481117E+010.143929167600E+010.149859541533E+01
0.163167174426E+010.167655095327E+010.172906034738E+010.182083140687E+01
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0.522240456291E+010.538733657601E+010.542085460020E+010.573627557549E+01
0.579695721012E+010.592738925810E+010.609609894513E+010.622155600431E+01
0.630870567453E+010.649515565823E+010.682817814622E+010.689236372676E+01
0.705972595295E+010.708785191799E+010.710085409547E+010.727804836884E+01
0.781315613806E+010.790764365297E+010.835056059476E+010.868473537704E+01
#INDEX
* 1234567890
0 IIIIII2222
1 222222SSSS
2 SSSSSSSSSS
3 SSSSSSSSSS
4 SSSSSSSSSS
5 SSSSSSSSSS
6 SSSSSSSSSS
7 SSSSSSSSSS
8 SSSSSSSSSS
9 SSSSSSSSSS
0 SSSSSSSSSS
1 SSSSSS
>> EOF

>>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_RASSCF="-152.175337919685"/8
#>>   3
#> E_CASPT2="-152.582412073093"/8
>>EOF