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|
*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: custom (high l functions)
* Symmetry: C1
* Features tested: High angular momentum basis functions
* Responsible person: I. Fdez. Galván
* Comments:
*-------------------------------------------------------------------------------
>> EXPORT MOLCAS_MEM=1500
* No RICD, we can go up to l=iTabMx=15
&GATEWAY
Expert
Basis Set = H..... / inline
1.0 15
* s functions (STO-3G)
3 1
3.42525091
0.62391373
0.16885540
0.15432897
0.53532814
0.44463454
* p functions
0 0
* d functions
0 0
* f functions
0 0
* g functions
0 0
* h functions
0 0
* i functions
0 0
* k functions
0 0
* l functions
0 0
* m functions
0 0
* n functions
0 0
* o functions
0 0
* q functions
1 1
5.0e3
1.0
* r functions
0 0
* t functions
0 0
* u functions
1 1
5.0e3
1.0
H1 -0.35 0.00 0.00
H2 0.35 0.00 0.00
Cartesian q
End of basis
BSShow
NOCD
&SEWARD
OneOnly
* RICD, we can go up to l=int(iTabMx/2)=7
* but there are some stability and memory issues
* (include all l values to avoid problems)
&GATEWAY
Expert
Basis Set = H..... / inline
1.0 6
* s functions (STO-3G)
3 1
3.42525091
0.62391373
0.16885540
0.15432897
0.53532814
0.44463454
* p functions
1 1
5.0e1
1.0
* d functions
1 1
5.0e1
1.0
* f functions
1 1
5.0e1
1.0
* g functions
1 1
5.0e1
1.0
* h functions
1 1
5.0e1
1.0
* i functions
1 1
5.0e1
1.0
* * k functions
* 1 1
* 2.5e1
* 1.0
H1 -0.35 0.00 0.00
H2 0.35 0.00 0.00
Cartesian k
End of basis
BSShow
RICD
CDThreshold = 0.01
AuxShow
&SEWARD
OneOnly
>>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="1.428571428571"/12
#>> 2
#> POTNUC="1.428571428571"/12
#> SEWARD_MLTPL1X="-0.350000000000"/5
#> SEWARD_KINETIC="0.760031883567"/5
#> SEWARD_ATTRACT="-2.184707522189"/5
#>> 3
#> POTNUC="1.428571428571"/12
#>> 4
#> POTNUC="1.428571428571"/12
#> SEWARD_MLTPL1X="-0.350000000000"/5
#> SEWARD_KINETIC="0.760031883567"/5
#> SEWARD_ATTRACT="-2.184707522189"/5
>>EOF
|
