1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79
|
************************************************************************
* This file is part of OpenMolcas. *
* *
* OpenMolcas is free software; you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License, v. 2.1. *
* OpenMolcas is distributed in the hope that it will be useful, but it *
* is provided "as is" and without any express or implied warranties. *
* For more details see the full text of the license in the file *
* LICENSE or in <http://www.gnu.org/licenses/>. *
************************************************************************
#Hamiltonian RYD
#Nucleus UNK
#Contraction UNC
#AllElectron AE_
************************************************************************
* From: *
* "Universal Gaussian basis sets for an optimum representation of *
* Rydberg and continuum wavefunctions" *
* K. Kaufmann, W. Baumeister, M. Jungen. *
* J. Phys. B: At. Mol. Opt. Phys. 22 (1989) 2223-2240 *
* eq. (18), For Z=1, n=2,2.5...,5.5 *
************************************************************************
/X.Rydberg.Kaufmann.8s8p8d8f8g.8s8p8d8f8g.
K. Kaufmann, W. Baumeister, M. Jungen. J. Phys. B: At. Mol. Opt. Phys. 22 (1989) 2223-2240. doi:10.1088/0953-4075/22/14/007
GHOST (8s,8p,8d,8f,8g) -> [8s,8p,8d,8f,8g]
0.0 4
* s-type functions
8 8
0.02462393256690
0.01125334281667
0.00585838058488
0.00334597391176
0.00204842249316
0.00132364236431
0.00089309575944
0.00062431294198
* p-type functions
8 8
0.04233528041629
0.01925420565070
0.00998821043479
0.00568936060666
0.00347567961959
0.00224205895181
0.00151063985318
0.00105475270898
* d-type functions
8 8
0.06054020300665
0.02744569273592
0.01420439913628
0.00807659325172
0.00492718647974
0.00317481115512
0.00213712310185
0.00149101554039
* f-type functions
8 8
0.07906987207410
0.03576293243535
0.01847778735490
0.01049300614200
0.00639491579920
0.00411720528371
0.00276965160312
0.00193123785668
* g-type functions
8 8
0.09782688344028
0.04416856052282
0.02279157306896
0.01293013404317
0.00787422210731
0.00506651640511
0.00340653926147
0.00237432965133
|