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ncpchem:basis_sets
re.txt
$
$ this is an even tempered basis with ranges 2-30.2-30.13-29.17-29
$
 
$ re
a 75
$ s functions
   29    0    0
 2.19780219e+08
 9.66066900e+07
 4.24644791e+07
 1.86657051e+07
 8.20470554e+06
 3.60646397e+06
 1.58525889e+06
 6.96817094e+05
 3.06293228e+05
 1.34634386e+05
 5.91799499e+04
 2.60131648e+04
 1.14343581e+04
 5.02609149e+03
 2.20927098e+03
 9.71108126e+02
 4.26860714e+02
 1.87631083e+02
 8.24752015e+01
 3.62528358e+01
 1.59353124e+01
 7.00453294e+00
 3.07891558e+00
 1.35336948e+00
 5.94887686e-01
 2.61489092e-01
 1.14940260e-01
 5.05231914e-02
 2.22079962e-02
$ p functions
   29    0    0
 2.19780219e+08
 9.66066900e+07
 4.24644791e+07
 1.86657051e+07
 8.20470554e+06
 3.60646397e+06
 1.58525889e+06
 6.96817094e+05
 3.06293228e+05
 1.34634386e+05
 5.91799499e+04
 2.60131648e+04
 1.14343581e+04
 5.02609149e+03
 2.20927098e+03
 9.71108126e+02
 4.26860714e+02
 1.87631083e+02
 8.24752015e+01
 3.62528358e+01
 1.59353124e+01
 7.00453294e+00
 3.07891558e+00
 1.35336948e+00
 5.94887686e-01
 2.61489092e-01
 1.14940260e-01
 5.05231914e-02
 2.22079962e-02
$ d functions
   17    0    0
 2.60131648e+04
 1.14343581e+04
 5.02609149e+03
 2.20927098e+03
 9.71108126e+02
 4.26860714e+02
 1.87631083e+02
 8.24752015e+01
 3.62528358e+01
 1.59353124e+01
 7.00453294e+00
 3.07891558e+00
 1.35336948e+00
 5.94887686e-01
 2.61489092e-01
 1.14940260e-01
 5.05231914e-02
$ f functions
   13    0    0
 9.71108126e+02
 4.26860714e+02
 1.87631083e+02
 8.24752015e+01
 3.62528358e+01
 1.59353124e+01
 7.00453294e+00
 3.07891558e+00
 1.35336948e+00
 5.94887686e-01
 2.61489092e-01
 1.14940260e-01
 5.05231914e-02
ncpchem/basis_sets.txt · Last modified: 2010/12/15 12:23 by radovan