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|
&SEWARD &END
Title
Non-existent Li cluster -just testing.
Basis set
Li.ano-s.Pierloot.10s4p3d.3s2p.
Li1 0.0 0.0 0.0
Li2 0.0 0.0 5.0
Li3 0.0 3.5 10.0
Li4 3.5 0.0 10.0
End of Basis
NoCD
End of input
&SCF &END
Title
Non-existent Li cluster -just testing
Occupied
6
End of input
&RASSCF &END
Title
Non-existent Li cluster -just testing
nActEl
4 0 0
CIroot
1 1
1
Inactive
4
Ras2
4
LumOrb
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 17:44:23 2020
*
#>> 1
#> POTNUC="8.266454535521"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="3.610065722788"/5
#> SEWARD_ATTRACT="-9.219048736376"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-29.743380813913"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.459339392193"/5
#> MLTPL__1[1]="0.459339392193"/5
#> MLTPL__1[2]="1.512685351598"/5
#> MLTPL__2[0]="0.525410987866"/5
#> MLTPL__2[1]="-7.742702795325"/5
#> MLTPL__2[2]="0.214865626316"/5
#> MLTPL__2[3]="0.525410987866"/5
#> MLTPL__2[4]="0.214865626314"/5
#> MLTPL__2[5]="-1.050821975732"/5
#>> 3
#> RASSCF_ITER="24"/8
#> E_RASSCF="-29.761047840234"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.463849619376"/5
#> MLTPL__1[1]="0.463849619376"/5
#> MLTPL__1[2]="1.577890079276"/5
#> MLTPL__2[0]="0.361949996776"/5
#> MLTPL__2[1]="-7.016682412003"/5
#> MLTPL__2[2]="-0.012398681656"/5
#> MLTPL__2[3]="0.361949996776"/5
#> MLTPL__2[4]="-0.012398681657"/5
#> MLTPL__2[5]="-0.723899993552"/5
>>EOF
|
