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*performance test 915
*Responsible person: Per-Olof Widmark
*Testing: SCF, DFT, ALASKA for C2H6
*Runtime: about 8 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&Seward &End
NoCD
Title
Ethane DFT test job
Basis Set
C.cc-pVTZ....
C1 -0.2003259123 0.0000035750 -1.4269296645
C2 0.2003259152 -0.0000036219 1.4269296891
End of Basis
Basis Set
H.cc-pVTZ....
H11 -2.2104549009 0.0000059687 -1.9008373239
H12 0.6485856097 -1.6668156152 -2.3021358629
H13 0.6485871698 1.6668264232 -2.3021274863
H21 2.2104552029 -0.0000054231 1.9008370916
H22 -0.6485871175 -1.6668267218 2.3021277122
H23 -0.6485859986 1.6668159265 2.3021355766
End of Basis
Grid input
Fixed Grid
NoRo
RQUAD
LOG3
Crowding
5.0
End of Grid Input
NOGUess
End of Input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,GRAD,NQ_DENSITY,DFT_ENERGY
&SCF &End
Occupied
9
Core
End of Input
*-------------------------------------------------------------------------------
&SCF &End
Occupied
9
LUMORB
KSDFT
B3LYP
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
Show
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="-79.259736918998"/8
#>> 3
#> E_SCF="-79.864320831959"/8
#>> 4
>>EOF
|
