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|
*-------------------------------------------------------------------------------
* Molecule: Beryllium dimer
* 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
>export MOLCAS_NOCHECK=MLTPL
>>> FILE beryllium2.xyz
2
Be 0.0 0.0 0.0
Be 0.0 0.0 10000000000000.0
>>> EOF
>>> COPY beryllium2.xyz .
&GATEWAY
COORD=beryllium2.xyz
BASIS=sto-3g
GROUP=NOSYM
RICD
DCCD
&SEWARD
&SCF
DISK=0,0
CHOINPUT
NOLK
NoDE
ENDCHOINPUT
&SCF
DISK=0,0
UHF
OCCU
4
2
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 12:11:47 2023
*
#>> 1
#> POTNUC="0.000000000001"/12
#>> 2
#> POTNUC="0.000000000001"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="6.693974850834"/5
#> SEWARD_ATTRACT="-14.561092024200"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-28.703760801401"/4
#>> 4
#> SCF_ITER="3"/8
#> E_SCF="-28.195685553396"/4
>>EOF
|
