Potassium Basis-Sets:
219 2 HAYWSC 0 1 3 8. 1. 7.506 -0.0209 -0.0495 2.371 -0.4292 0.0226 0.913 0.7255 0.5706 0 1 1 1. 1. 0.299 1.0 1.0 M. Prencipe, Laurea Thesis (pages 91-92) (1990).
19 6 0 0 8 2. 1. 172500. 0.000220 24320. 0.00192 5140. 0.01109 1343.9 0.04992 404.5 0.1702 139.4 0.3679 54.39 0.4036 22.71 0.1459 0 1 6 8. 1. 402.0 -0.00603 0.00841 93.5 -0.0805 0.0602 30.75 -0.1094 0.2117 11.91 0.258 0.3726 5.167 0.684 0.4022 1.582 0.399 0.186 0 1 5 8. 1. 17.35 -0.0074 -0.0321 7.55 -0.129 -0.062 2.939 -0.6834 0.1691 1.19 1.08 1.500 0.674 1.03 1.060 0 1 1 1. 1. 0.389 1. 1. 0 1 1 0. 1. 0.216 1. 1. 0 3 3 0. 1. d-functions not used in ref. [2] 3.94 0.160 1.072 0.313 0.394 0.406 [1] R. Dovesi, C. Roetti, C. Freyria Fava, M. Prencipe and V.R. Saunders, ``On the elastic properties of lithium, sodium an potassium oxide. An ab initio study'', Chem. Phys. 156, 11-19 (1991). [2] B. Civalleri, A.M. Ferrari, M. Llunell, R. Orlando, M. Merawa, P. Ugliengo, ``Cation selectivity in alkali-exchanged chabazite: an ab-initio periodic study'', Chem. Mater. 15, 3996-4004 (2003).
19 11 0 0 8 2.0 1.0 153976.183250 0.00023662636107 23082.4976720 0.00183429291370 5253.23447450 0.00953105277690 1486.95501330 0.03863840698000 484.063337260 0.12480768502000 173.566539800 0.29278861009000 67.1163814640 0.40633425860000 26.3395020540 0.20077215860000 0 0 4 2.0 1.0 172.876935670 -0.02420096093600 53.0586490630 -0.11553095040000 7.92127539640 0.57455545175000 3.21088804720 0.57023185107000 0 0 2 2.0 1.0 4.56620708950 -0.22615763466000 0.70209907282 0.75528392045000 0 0 1 1.0 1.0 0.91009660000 1.00000000000000 0 0 1 0.0 1.0 0.31839021000 1.00000000000000 0 0 1 0.0 1.0 0.10000178000 1.00000000000000 0 2 6 6.0 1.0 728.184498730 0.00261506897920 172.132650610 0.02067363083500 54.8298470750 0.09320560387000 20.1662664940 0.25436518210000 7.86107288060 0.39131132810000 3.11052131320 0.22481345943000 0 2 3 6.0 1.0 11.7573374920 -0.02577728921700 1.51396174110 0.57359428604000 0.58328591795 1.07983200020000 0 2 1 0.0 1.0 0.31652437000 1.00000000000000 0 2 1 0.0 1.0 0.12001438000 1.00000000000000 0 3 1 0.0 1.0 0.29120633000 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
K_SC_HAYWSC-31(1d)G_baranek_2013_KNbO3
219 3 HAYWSC 0 1 3 8. 1. 7.506 -0.0209 -0.0495 2.371 -0.4292 0.0226 0.913 0.7255 0.5706 0 1 1 1. 1. 0.305918189337 1.0 1.0 0 3 1 0. 1. 0.500874292714 1. Developed for KNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
K_SC_HAYWSC-31(1d)G_baranek_2013_KTaO3
219 3 HAYWSC 0 1 3 8. 1. 7.506 -0.0209 -0.0495 2.371 -0.4292 0.0226 0.913 0.7255 0.5706 0 1 1 1. 1. 0.306976139269 1.0 1.0 0 3 1 0. 1. 0.523358757648 1. Developed for KTaO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
19 9 0 0 6 2 1 31478.746764 0.0039838653994 4726.8876066 0.0305017597620 1075.4345353 0.1507375262200 303.39811023 0.5191293980100 98.327112831 1.0366957005000 33.636222177 0.7639896319900 0 0 3 2 1 65.639209962 -0.2824261710600 7.3162592218 1.6914935860000 2.8902580135 1.2965331953000 0 0 3 2 1 4.5459748965 -0.0076343555273 0.7040412406 0.0256357189600 0.28266888959 0.0166068592080 0 0 1 1 1 0.2905816400 1.0000000000000 0 0 1 0 1 0.1300423900 1.0000000000000 0 2 5 6 1 361.22492154 0.0209064798230 84.670222166 0.1504364174000 26.469088236 0.5544006107700 9.2658077615 1.0409009991000 3.3423388293 0.6782534119400 0 2 3 6 1 1.5100876104 0.7524819114600 0.5656837516 1.3708585031000 0.2081700850 0.6604763307900 0 2 1 0 1 0.1517370000 1.0000000000000 0 3 1 0 1 0.3966958300 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
19 11 0 0 8 2.0 1.0 153976.183250 0.00023662636107 23082.4976720 0.00183429291370 5253.23447450 0.00953105277690 1486.95501330 0.03863840698000 484.063337260 0.12480768502000 173.566539800 0.29278861009000 67.1163814640 0.40633425860000 26.3395020540 0.20077215860000 0 0 4 2.0 1.0 172.876935670 -0.02420096093600 53.0586490630 -0.11553095040000 7.92127539640 0.57455545175000 3.21088804720 0.57023185107000 0 0 2 2.0 1.0 4.56620708950 -0.22615763466000 0.70209907282 0.75528392045000 0 0 1 1.0 1.0 0.91009660000 1.00000000000000 0 0 1 0.0 1.0 0.31839021000 1.00000000000000 0 0 1 0.0 1.0 0.12000178000 1.00000000000000 0 2 6 6.0 1.0 728.184498730 0.00261506897920 172.132650610 0.02067363083500 54.8298470750 0.09320560387000 20.1662664940 0.25436518210000 7.86107288060 0.39131132810000 3.11052131320 0.22481345943000 0 2 3 6.0 1.0 11.7573374920 -0.02577728921700 1.51396174110 0.57359428604000 0.58328591795 1.07983200020000 0 2 1 0.0 1.0 0.31652437000 1.00000000000000 0 2 1 0.0 1.0 0.12001438000 1.00000000000000 0 3 1 0.0 1.0 0.22518836000 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