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|
*-------------------------------------------------------------------------------
* Molecule: N2 dimer
* Basis: ANO
* Symmetry: D2h
* Features tested: Copy RASORB files per iteration
* Responsible person: Oskar Weser
*-------------------------------------------------------------------------------
> export SKIPPED_TEST_CODE=36
> rm -force SUPPORTS_HDF5
> IF ( ${MOLCAS_DRIVER} = UNKNOWN_VARIABLE )
> EXPORT MOLCAS_DRIVER=molcas
> ENDIF
> shell ${MOLCAS_DRIVER} have_feature hdf5 && touch SUPPORTS_HDF5 || true
&GATEWAY
RICD
coord
2
nitrogen
N 0.0 0.0 0.546237924
N 0.0 0.0 -0.546237924
basis = ANO-RCC-VTZP
group = full
&SEWARD
> copy N2.InpOrb INPORB
&RASSCF
LUMORB
Spin = 1
nactel = 6
ciroot = 2 2 1
inactive = 2 0 0 0 2 0 0 0
RAS2 = 1 1 1 0 1 1 1 0
PerIteration
/* We are not interested in the copy, it should just fail,
if the source is not there */
> foreach i in ( 1 .. 5 )
> copy ${Project}.IterOrb.${i} asdf
> end do
> if ( -file SUPPORTS_HDF5 )
> foreach i in ( 1 .. 5 )
> copy ${Project}.rasscf.h5.${i} asdf
> end do
> endif
> rm asdf
> file N2.InpOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 8 0
13 7 7 3 13 7 7 3
13 7 7 3 13 7 7 3
*BC:HOST pcal029 PID 18782 DATE Tue May 17 16:04:28 2022
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.860774129018E+01
#ORB
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2.57034830568560E-16 1.18666987161284E-01
* ORBITAL 7 3
-3.38548042636066E+00 -2.34590858123735E+00 -1.06076189286839E-01 2.68434969009570E+00 1.35312273879055E+00
4.19022162313596E-15 -4.75235369227179E-02
* ORBITAL 7 4
5.58327434530114E-01 1.99928214236224E-01 9.56926191404542E-01 -2.35991957828469E-01 -3.55587678923295E-02
-2.57573309559302E-15 4.92852090009973E-01
* ORBITAL 7 5
-3.50717896318606E-14 -1.98920607437435E-14 9.72752741888854E-15 2.17909159170342E-14 1.37112994576499E-14
1.14883451588855E+00 -1.33140657864078E-14
* ORBITAL 7 6
-3.06180736984080E+00 -2.27358376639588E+00 3.77893663272510E-02 1.31331604811813E+00 2.00364259080171E+00
-4.44677961151512E-15 -4.26298097065732E-01
* ORBITAL 7 7
-7.53971651294078E+00 -3.96203230305658E+00 1.46329114479241E+00 5.44753447687499E+00 2.20101272638507E+00
-5.72061384610014E-15 -2.58796310449113E+00
* ORBITAL 8 1
1.20022722335424E+00 6.66929009827390E-01 3.29644398088299E-02
* ORBITAL 8 2
-4.68148297651525E-01 9.27049562464191E-01 2.80498781432830E-01
* ORBITAL 8 3
-1.05771425298554E+00 -8.29513461840560E-01 1.63682236670324E+00
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 1.98571317977315E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.47259785714434E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
1.47259785714430E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 1.42627590693787E-02 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.27414173434395E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
5.27414173434428E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 1.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
1.4726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.4726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
2.0000 2.0000 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.5274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.5274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-1.5645E+01 -9.7398E-01 0.0000E+00 3.9628E-01 5.4850E-01 7.9854E-01 1.9647E+00 2.4109E+00 2.7604E+00 2.8961E+00
3.7173E+00 4.5624E+00 7.3040E+00
0.0000E+00 4.5538E-01 1.1609E+00 2.6845E+00 2.6926E+00 3.2013E+00 5.0054E+00
0.0000E+00 4.5538E-01 1.1609E+00 2.6845E+00 2.6926E+00 3.2013E+00 5.0054E+00
7.9854E-01 2.8961E+00 3.7173E+00
-1.5642E+01 -7.6669E-01 0.0000E+00 4.7016E-01 1.0909E+00 1.2937E+00 2.3347E+00 3.3194E+00 4.1344E+00 4.6576E+00
5.0591E+00 5.6999E+00 1.5957E+01
0.0000E+00 7.2794E-01 1.9855E+00 3.2235E+00 3.5828E+00 5.1716E+00 7.1119E+00
0.0000E+00 7.2794E-01 1.9855E+00 3.2235E+00 3.5828E+00 5.1716E+00 7.1119E+00
1.2937E+00 4.1344E+00 5.0591E+00
#INDEX
* 1234567890
0 ii2sssssss
1 sss
* 1234567890
0 2ssssss
* 1234567890
0 2ssssss
* 1234567890
0 sss
* 1234567890
0 ii2sssssss
1 sss
* 1234567890
0 2ssssss
* 1234567890
0 2ssssss
* 1234567890
0 sss
> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="23.734788612605"/12
#>> 2
#> SEWARD_MLTPL1X="0.000003540755"/5
#> SEWARD_KINETIC="112142.572500000024"/5
#> SEWARD_ATTRACT="-3057.662782817679"/5
#> POTNUC="23.734788612605"/12
#> SEWARD_MLTPL1X="0.085606635101"/5
#> SEWARD_KINETIC="22.193500357199"/5
#> SEWARD_ATTRACT="-50.041915023451"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-109.169703549250"/4
#> E_RASSCF[1]="-108.503689655578"/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]="0.598146935430"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.598146935430"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.196293870859"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.485467956843"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.485467956843"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.970935913687"/2
>>EOF
|
