Chlorine Basis-Sets:
17 5 0 0 8 2. 1. 135320. 0.000225 19440. 0.00191 4130. 0.01110 1074. 0.04989 323.4 0.1703 111.1 0.3683 43.4 0.4036 18.18 0.1459 0 1 6 8. 1. 324.8 -0.00763 0.00820 73.00 -0.0829 0.0605 23.71 -0.1046 0.2115 9.138 0.2540 0.3765 3.930 0.695 0.3967 1.329 0.399 0.186 0 1 3 7. 1. 4.755 -0.3740 -0.0340 1.756 -0.4754 0.1617 0.785 1.3400 0.9250 0 1 1 0. 1. 0.323 1. 1. 0 1 1 0. 1. 0.125 1. 1. E. Apra', M. Causà , M. Prencipe, R. Dovesi and V.R. Saunders, ``On the structural properties of NaCl. An ab initio study of the B1-B2 phase transition'', J. Phys. Condens. Matter 5, 2969-2976 (1993).
217 2
HAYWLC
0 1 3 7. 1.
4.221 -0.0338 -0.0657
1.769 -0.3131 0.090
0.498 .8138 0.5776
0 1 1 0. 1.
0.131 1.0 1.0
M. Prencipe, Laurea Thesis (pages 87-89) (1990).
17 10 0 0 7 2.0 1.0 69507.990945 0.00054314897497 10426.156880 0.00419904639610 2373.2334061 0.02159214167900 671.56420071 0.08459885009400 218.41999790 0.24757249724000 77.572249714 0.47016930228000 28.888815277 0.37436370716000 0 0 3 2.0 1.0 127.10527185 0.02518216660300 39.339582961 0.10786112456000 7.6740679989 -0.27408821574000 0 0 2 2.0 1.0 3.8745627630 1.32138750140000 1.8385832573 0.68636955368000 0 0 1 0.0 1.0 0.4498594500 1.00000000000000 0 0 1 0.0 1.0 0.1363703100 1.00000000000000 0 2 5 6.0 1.0 666.50423284 0.00236326638360 157.64241690 0.01887930037400 50.262520978 0.08720634127300 18.536078105 0.25285612970000 7.2940532777 0.43507154820000 0 2 1 5.0 1.0 2.80149164000 1.00000000000000 0 2 1 0.0 1.0 0.73964278000 1.00000000000000 0 2 1 0.0 1.0 0.21056105000 1.00000000000000 0 3 1 0.0 1.0 0.23728440000 1.00000000000000 M. F. Peintinger, D. Vilela Oliveira, and T. Bredow "Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations", Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153
17 8 0 0 5 2 1 10449.827566 0.0019708362484 1571.7365221 0.0147547279770 357.12065523 0.0666791128750 100.25185935 0.1722892408400 30.812727554 0.1588378610000 0 0 3 2 1 51.923789434 -0.1000929890900 5.7045760975 0.6084175275300 2.3508376809 0.5435215335500 0 0 1 2 1 0.5111756700 1.0000000000000 0 0 1 0 1 0.1916276100 1.0000000000000 0 2 5 6 1 307.66790569 -0.0087801484118 72.102015515 -0.0635633554710 22.532680262 -0.2401642827600 7.8991765444 -0.4779886655700 2.8767268321 -0.3851585000500 0 2 1 5 1 1.1066398400 1.0000000000000 0 2 1 0 1 0.2588839100 1.0000000000000 0 3 1 0 1 0.6513145300 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
17 10 0 0 7 2.0 1.0 69507.990945 0.00054314897497 10426.156880 0.00419904639610 2373.2334061 0.02159214167900 671.56420071 0.08459885009400 218.41999790 0.24757249724000 77.572249714 0.47016930228000 28.888815277 0.37436370716000 0 0 3 2.0 1.0 127.10527185 0.02518216660300 39.339582961 0.10786112456000 7.6740679989 -0.27408821574000 0 0 2 2.0 1.0 3.8745627630 1.32138750140000 1.8385832573 0.68636955368000 0 0 1 0.0 1.0 0.4498594500 1.00000000000000 0 0 1 0.0 1.0 0.1363703100 1.00000000000000 0 2 5 6.0 1.0 666.50423284 0.00236326638360 157.64241690 0.01887930037400 50.262520978 0.08720634127300 18.536078105 0.25285612970000 7.2940532777 0.43507154820000 0 2 1 5.0 1.0 2.80149164000 1.00000000000000 0 2 1 0.0 1.0 0.78964278000 1.00000000000000 0 2 1 0.0 1.0 0.21056105000 1.00000000000000 0 3 1 0.0 1.0 0.23728440000 1.00000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013