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|
*-------------------------------------------------------------------------------
* Molecule: CO
* Basis: cc-pVDZ
* Symmetry: none
* SCF: conventional
* Features tested: Localisation
* Comments:
*-------------------------------------------------------------------------------
>> RM -FORCE TEST_HDF5
>> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
>> EXPORT MOLCAS_DRIVER=molcas
>> ENDIF
>> SHELL $MOLCAS_DRIVER have_feature hdf5 || touch TEST_HDF5
>> IF ( -FILE TEST_HDF5 )
>> EXIT 36
>> ENDIF
&GATEWAY
Coord = 2
Bohr
O 0.0 0.0 0.0
C 0.0 0.0 2.132
Basis = cc-pVDZ
Group = NoSym
NoCD
&SEWARD
Cholesky
&SCF
Title = CO, cc-pVDZ basis set
Occupied = 7
> copy $Project.scf.h5 INPORB
* Default localisation, canonical orbitals
&LOCALISATION
NOrb = 7
LocCanOrb
2 0.1
O C
> rm INPORB
* Default localisation occupied/virtual orbitals
&LOCALISATION
Occupied
FileOrb = $Project.scf.h5
&LOCALISATION
Virtual
FileOrb = $Project.local.h5
* Other localisation methods
&LOCALISATION
Boys
FileOrb = $Project.scf.h5
&LOCALISATION
PAO
Threshold = 1.0d-14
FileOrb = $Project.scf.h5
&LOCALISATION
Edmiston-Ruedenberg
Order
FileOrb = $Project.scf.h5
&LOCALISATION
Cholesky
Freeze
Domain
FileOrb = $Project.scf.h5
>>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 14:50:51 2020
*
#>> 1
#> POTNUC="22.514071294559"/12
#>> 2
#> POTNUC="22.514071294559"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-63.952679332749"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-112.749198547657"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="-0.000000000000"/2
#> MLTPL__1[2]="0.091914505503"/2
#> MLTPL__2[0]="0.780442793365"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000001"/2
#> MLTPL__2[3]="0.780577162656"/2
#> MLTPL__2[4]="-0.000000000001"/2
#> MLTPL__2[5]="-1.561019956021"/2
#>> 4
#> PIPEKFUNCTIONAL="5.807908322411"/4
#>> 5
#> PIPEKFUNCTIONAL="5.807908322411"/4
#>> 6
#> PIPEKFUNCTIONAL="23.932273405550"/4
#>> 7
#> BOYSFUNCTIONAL_="15.246794405154"/4
#>> 8
#> CHOLESKY_PAO___="4.833096223991"/4
#>> 9
#> ERFUNCTIONAL___="12.307147157127"/4
#>> 10
#> CHOLESKY_NORM__="2.244680085278"/4
>>EOF
|
