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|
*-------------------------------------------------------------------------------
* Molecule: Beryllium
* Basis: STO-3G
* Symmetry: C2h
* Features tested: Cholesky SEWARD, SCF
* Responsible person: Roland Lindh
* Comments: Test of 1CC-RI
*-------------------------------------------------------------------------------
* the reordering option doesn't work in parallel
> IF ( $MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>>> FILE beryllium.xyz
1
Be 0.0 0.0 0.0
>>> EOF
>>> COPY beryllium.xyz .
&GATEWAY
COORD=beryllium.xyz
BASIS=sto-3g
GROUP=NOSYM
RICD
DCCD
&SEWARD
&SCF
DISK=0,0
CHOINPUT
NOLK
NoDE
ENDCHOINPUT
&SCF
DISK=0,0
UHF
Occu
2
1
CHOINPUT
NOLK
NoDE
ENDCHOINPUT
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.10-495-g323d0ecea
* Linux lucifer 5.15.0-58-generic #64~20.04.1-Ubuntu SMP Fri Jan 6 16:42:31 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Fri Jan 20 12:09:25 2023
*
#>> 1
#> POTNUC="0.0"/12
#>> 2
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="6.693974850834"/5
#> SEWARD_ATTRACT="-14.561092024200"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-14.351880400700"/4
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="0.0"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.0"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.0"/2
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-14.097842776698"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="0.0"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.0"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.0"/2
>>EOF
|
