Vanadium Basis-Sets:
23 6 0 0 8 2. 1. 246297.0 0.000228 35328.3 0.001929 7524.86 0.0111 1969.96 0.0500 594.016 0.1699 205.385 0.3687 80.1571 0.4038 33.218 0.1440 0 1 6 8. 1. 611.206 -0.0058 0.0086 146.715 -0.0675 0.0607 48.724 -0.1278 0.2123 19.2296 0.2508 0.3966 8.1086 0.6301 0.4076 2.8353 0.2781 0.217 0 1 4 8. 1. 31.5966 0.0175 -0.0274 12.7943 -0.2515 -0.0928 5.1332 -0.9153 0.2146 2.2534 0.9818 1.5909 0 1 1 2. 1. 0.9730 1.0 1.0 0 1 1 0. 1. 0.3849 1.0 1.0 0 3 4 3. 1. 15.3252 0.0931 4.0011 0.3900 1.2089 0.6859 0.3519 0.5855 W.C. Mackrodt, N.M Harrison, V.R. Saunders, N.L.Allan, M.D. Towler, E. Apra' and R. Dovesi, ``Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO'', Philos. Magaz. A 68, 653-666 (1993).
23 7 0 0 8 2. 1. 246297.0 0.000228 35328.3 0.001929 7524.86 0.0111 1969.96 0.0500 594.016 0.1699 205.385 0.3687 80.1571 0.4038 33.218 0.1440 0 1 6 8. 1. 611.206 -0.0058 0.0086 146.715 -0.0675 0.0607 48.724 -0.1278 0.2123 19.2296 0.2508 0.3966 8.1086 0.6301 0.4076 2.8353 0.2781 0.217 0 1 4 8. 1. 31.5966 0.0175 -0.0274 12.7943 -0.2515 -0.0928 5.1332 -0.9153 0.2146 2.2534 0.9818 1.5909 0 1 1 2. 1. 0.9655 1.0 1.0 0 1 1 0. 1. 0.4096 1.0 1.0 0 3 3 3. 1. 16.79 0.05975 4.372 0.26822 1.326 0.51315 0 3 1 0. 1. 0.3838 0.45636 Used in: E. Ruiz, M. Llunell, P. Alemany, "Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets", J. Solid State Chem. 176, 400-411 (2003).
23 14 0 0 8 2.0 1.0 232340.65058 0.00023072410092 34828.841170 0.00178881789620 7926.5448691 0.00929924901310 2243.7733046 0.03776146334700 730.59322944 0.12255909662000 262.32219631 0.28963508811000 101.70403805 0.41004702955000 40.064784617 0.21113610858000 0 0 4 2.0 1.0 255.24014968 -0.02445811633800 78.804646961 -0.11527205366000 12.340598946 0.55174749453000 5.1742019219 0.54504528489000 0 0 2 2.0 1.0 7.6513894469 -0.22967638286000 1.2639759898 0.71683769077000 0 0 1 2.0 1.0 2.0363959000 1.00000000000000 0 0 1 0.0 1.0 0.5857304500 1.00000000000000 0 0 1 0.0 1.0 0.2750729900 1.00000000000000 0 2 6 6.0 1.0 1184.2369151 0.00244498267290 280.23075192 0.01964345446600 89.643627137 0.09079694919000 33.242411253 0.25650768222000 13.144514452 0.40815393750000 5.2948534140 0.23860378268000 0 2 3 6.0 1.0 20.175586851 -0.02824148902300 2.7605865197 0.55574635619000 1.1008900902 0.99319919270000 0 2 1 0.0 1.0 0.7153797600 1.00000000000000 0 2 1 0.0 1.0 0.2384599200 1.00000000000000 0 3 4 3.0 1.0 43.861134864 0.01148717423800 12.516021891 0.06824715397700 4.3313854957 0.21837784195000 1.6138855773 0.39245212296000 0 3 1 0.0 1.0 0.5790593700 1.00000000000000 0 3 1 0.0 1.0 0.2143837300 1.00000000000000 0 4 1 0.0 1.0 0.8310000000 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
23 11 0 0 6 2 1 47160.376060 0.0014498688908 7081.4110871 0.0111064352510 1611.1621223 0.0550054235850 454.72940551 0.1906025259100 147.71321208 0.3843502295700 50.699538950 0.2909554679200 0 0 3 2 1 98.262492669 -0.1094233785600 11.294293099 0.6453949039900 4.5853360105 0.4711788077700 0 0 3 2 1 7.6359689588 -0.2045494905400 1.2539836689 0.5259485276400 0.5327193539 0.2556058274800 0 0 1 2 1 0.4384774900 1.0000000000000 0 0 1 0 1 0.1969337700 1.0000000000000 0 2 5 6 1 580.55044988 0.0097315110917 136.52341127 0.0715312411370 42.983958820 0.2719768841400 15.282798763 0.5261898889300 5.6202495154 0.3445253349800 0 2 3 6 1 2.7485386415 0.3404039649600 1.0618550073 0.5798399612000 0.4023551865 0.2391164308300 0 2 1 0 1 0.2914552600 1.0000000000000 0 3 4 3 1 27.358434017 0.0266419270500 7.4540604253 0.1399531172600 2.4633917847 0.3575106663900 0.8248092528 0.4848835414800 0 3 1 0 1 0.1669591800 1.0000000000000 0 4 1 0 1 0.5310000000 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
23 14 0 0 8 2.0 1.0 232340.65058 0.00023072410092 34828.841170 0.00178881789620 7926.5448691 0.00929924901310 2243.7733046 0.03776146334700 730.59322944 0.12255909662000 262.32219631 0.28963508811000 101.70403805 0.41004702955000 40.064784617 0.21113610858000 0 0 4 2.0 1.0 255.24014968 -0.02445811633800 78.804646961 -0.11527205366000 12.340598946 0.55174749453000 5.1742019219 0.54504528489000 0 0 2 2.0 1.0 7.6513894469 -0.22967638286000 1.2639759898 0.71683769077000 0 0 1 2.0 1.0 1.1156891000 1.00000000000000 0 0 1 0.0 1.0 0.6157304500 1.00000000000000 0 0 1 0.0 1.0 0.1400025600 1.00000000000000 0 2 6 6.0 1.0 1184.2369151 0.00244498267290 280.23075192 0.01964345446600 89.643627137 0.09079694919000 33.242411253 0.25650768222000 13.144514452 0.40815393750000 5.2948534140 0.23860378268000 0 2 3 6.0 1.0 20.175586851 -0.02824148902300 2.7605865197 0.55574635619000 1.1008900902 0.99319919270000 0 2 1 0.0 1.0 0.3953797600 1.00000000000000 0 2 1 0.0 1.0 0.1796191900 1.00000000000000 0 3 4 3.0 1.0 43.861134864 0.01148717423800 12.516021891 0.06824715397700 4.3313854957 0.21837784195000 1.6138855773 0.39245212296000 0 3 1 0.0 1.0 0.8590593700 1.00000000000000 0 3 1 0.0 1.0 0.3043837300 1.00000000000000 0 4 1 0.0 1.0 0.8310000000 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