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*performance test 909
*Responsible person: Francesco Aquilante
*Testing: SEWARD, SCF with Cholesky integrals for C10H22
*Runtime: about 3 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
Title
C10H22
Cholesky
ChoInput
thrcom
1.0d-4
EndChoInput
Basis Set
C.cc-pVDZ.....
C1 0.2880966 0.0000000 5.6855918 /Angstrom
C2 -0.5361355 0.0000000 4.4080693 /Angstrom
C3 0.3556730 0.0000000 3.1667766 /Angstrom
C4 -0.4766840 0.0000000 1.8836089 /Angstrom
C5 0.4160764 0.0000000 0.6416572 /Angstrom
C6 -0.4160764 0.0000000 -0.6416572 /Angstrom
C7 0.4766840 0.0000000 -1.8836089 /Angstrom
C8 -0.3556730 0.0000000 -3.1667766 /Angstrom
C9 0.5361355 0.0000000 -4.4080693 /Angstrom
C10 -0.2880966 0.0000000 -5.6855918 /Angstrom
End Of Basis
Basis Set
H.cc-pVDZ.....
H1 0.9268583 0.8873310 5.7402420 /Angstrom
H2 0.9268583 -0.8873310 5.7402420 /Angstrom
H3 -0.3689673 0.0000000 6.5609518 /Angstrom
H4 -1.1863708 0.8824905 4.3996277 /Angstrom
H5 -1.1863708 -0.8824905 4.3996277 /Angstrom
H6 1.0069515 -0.8824124 3.1823183 /Angstrom
H7 1.0069515 0.8824124 3.1823183 /Angstrom
H8 -1.1277263 0.8825468 1.8680308 /Angstrom
H9 -1.1277263 -0.8825468 1.8680308 /Angstrom
H10 1.0671594 -0.8825269 0.6573113 /Angstrom
H11 1.0671594 0.8825269 0.6573113 /Angstrom
H12 -1.0671594 0.8825269 -0.6573113 /Angstrom
H13 -1.0671594 -0.8825269 -0.6573113 /Angstrom
H14 1.1277263 -0.8825468 -1.8680308 /Angstrom
H15 1.1277263 0.8825468 -1.8680308 /Angstrom
H16 -1.0069515 0.8824124 -3.1823183 /Angstrom
H17 -1.0069515 -0.8824124 -3.1823183 /Angstrom
H18 1.1863708 -0.8824905 -4.3996277 /Angstrom
H19 1.1863708 0.8824905 -4.3996277 /Angstrom
H20 0.3689673 0.0000000 -6.5609518 /Angstrom
H21 -0.9268583 0.8873310 -5.7402420 /Angstrom
H22 -0.9268583 -0.8873310 -5.7402420 /Angstrom
End Of Basis
End Of Input
*-------------------------------------------------------------------------------
&GuessOrb &End
End of Input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL
&SCF &END
Title
C10H22
ChoInput
LocK
time
EndChoInput
Occupied
41
QNRThr
0.0d0
Iter
50
THREsholds
1.0d-3 1.0d-2 1.0d-2 1.0d-2
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
#>> 3
#> E_SCF="-391.531742897379"/4
>>EOF
|
