Vanadium Basis-Sets:


V_86-411d4G_harrison_1993

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).


V_86-411d31G_harrison_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).

V_pob_TZVP_2012

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

V_pob_DZVP_rev2

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

V_pob_TZVP_rev2

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