# BSE Version v0.9
# Data downloaded on 2022-02-15T18:31
# NASA Ames cc-pV5Z version number 0
# Description: NASA Ames cc-pV5Z
# Role: orbital
# 
#  If you downloaded data from the basis set
#  exchange or used the basis set exchange python library, please cite:
# 
# pritchard2019a
#     Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
#             D., Windus, Theresa L.
#     A New Basis Set Exchange: An Open, Up-to-date Resource for the
#             Molecular Sciences Community
#     J. Chem. Inf. Model. 59, 4814-4820 (2019)
#     10.1021/acs.jcim.9b00725
# 
# feller1996a
#     Feller, David
#     The role of databases in support of computational chemistry
#             calculations
#     J. Comput. Chem. 17, 1571-1586 (1996)
#     10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
# 
# schuchardt2007a
#     Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
#             Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
#     Basis Set Exchange: A Community Database for Computational Sciences
#     J. Chem. Inf. Model. 47, 1045-1052 (2007)
#     10.1021/ci600510j
# 
# 
#  References for the basis set
# 
#  Ti
#      NASA Ames cc-pV5Z
#          bauschlicher1999a
# 
#  Fe
#      NASA Ames cc-pV5Z
#          ricca2001a
# 
# 
# 
# bauschlicher1999a
#     Bauschlicher, Jr, Charles W.
#     TiCl, TiH, and TiH + bond energies: a test of a correlation-consistent
#             Ti basis set
#     Theor. Chem. Acc. 103, 141-145 (1999)
#     10.1007/s002140050524
# 
# ricca2001a
#     Ricca, Alessandra, Bauschlicher, Jr, Charles W.
#     A correlation-consistent basis set for Fe
#     Theor. Chem. Acc. 106, 314-318 (2001)
#     10.1007/s002140100279
# 
# # 
basis "Ti_NASA Ames cc-pV5Z" SPHERICAL 
#basis SET: (54s,26p,9d,4f,3g,2h,1i) -> [7s,8p,6d,4f,3g,2h,1i]
Ti    S
5309148.1000000              0.0000040
 794951.6500000              0.0000340
 180907.5600000              0.0001800
  51241.9330000              0.0007590
  16717.4490000              0.0027570
   6035.2659000              0.0089250
   2353.8571000              0.0260620
    976.1464600              0.0681900
    425.4356300              0.1543490
    193.0467700              0.2802820
     90.4393690              0.3484000
     43.0207130              0.2217050
     19.1905550              0.0400180
      9.4257160             -0.0021380
      4.6052430              0.0017220
      2.0378340             -0.0008020
      0.9800320              0.0003560
Ti    S
5309148.1000000             -0.0000010
 794951.6500000             -0.0000100
 180907.5600000             -0.0000530
  51241.9330000             -0.0002240
  16717.4490000             -0.0008180
   6035.2659000             -0.0026590
   2353.8571000             -0.0078790
    976.1464600             -0.0212220
    425.4356300             -0.0514220
    193.0467700             -0.1067020
     90.4393690             -0.1746860
     43.0207130             -0.1560410
     19.1905550              0.1293230
      9.4257160              0.5384640
      4.6052430              0.4357080
      2.0378340              0.0681170
      0.9800320             -0.0024360
Ti    S
 794951.6500000              0.0000040
 180907.5600000              0.0000180
  51241.9330000              0.0000810
  16717.4490000              0.0002890
   6035.2659000              0.0009510
   2353.8571000              0.0028120
    976.1464600              0.0076020
    425.4356300              0.0185920
    193.0467700              0.0390850
     90.4393690              0.0664980
     43.0207130              0.0620460
     19.1905550             -0.0562490
      9.4257160             -0.3180890
      4.6052430             -0.4058270
      2.0378340              0.1704320
      0.9800320              0.6975960
Ti    S
      0.4456250              1.0000000
Ti    S
      0.1064170              1.0000000
Ti    S
      0.0525710              1.0000000
Ti    S
      0.0243570              1.0000000
Ti    P
   7999.8045000              0.0000880
   1894.4515000              0.0007770
    615.1874800              0.0044040
    234.9274100              0.0186640
     99.2137530              0.0620720
     44.9161400              0.1590770
     21.2497170              0.2969700
     10.3304580              0.3688010
      5.1049800              0.2348260
      2.4406900              0.0493560
Ti    P
   7999.8045000             -0.0000290
   1894.4515000             -0.0002610
    615.1874800             -0.0014820
    234.9274100             -0.0063570
     99.2137530             -0.0214770
     44.9161400             -0.0571340
     21.2497170             -0.1104660
     10.3304580             -0.1481470
      5.1049800             -0.0554260
      2.4406900              0.2455620
Ti    P
      1.1512050              1.0000000
Ti    P
      0.5295560              1.0000000
Ti    P
      0.2211900              1.0000000
Ti    P
      0.0880000              1.0000000
Ti    P
      0.0350000              1.0000000
Ti    P
      0.0140000              1.0000000
Ti    D
     89.5692010              0.0019660
     26.5843560              0.0147190
      9.7710320              0.0582080
      3.9619330              0.1581680
Ti    D
      1.6892690              1.0000000
Ti    D
      0.7156710              1.0000000
Ti    D
      0.2938110              1.0000000
Ti    D
      0.1108310              1.0000000
Ti    D
      0.0440000              1.0000000
Ti    F
      3.6826500              1.0000000
Ti    F
      1.2324800              1.0000000
Ti    F
      0.4124770              1.0000000
Ti    F
      0.1380440              1.0000000
Ti    G
      2.5336800              1.0000000
Ti    G
      0.8160000              1.0000000
Ti    G
      0.2628020              1.0000000
Ti    H
      1.8434270              1.0000000
Ti    H
      0.4988980              1.0000000
Ti    I
      0.7400000              1.0000000
end
basis "Fe_NASA Ames cc-pV5Z" SPHERICAL 
#basis SET: (73s,24p,10d,4f,3g,2h,1i) -> [6s,8p,6d,4f,3g,2h,1i]
Fe    S
4316265.3000000              0.0000090
 646342.4200000              0.0000670
 147089.7300000              0.0003540
  41661.5220000              0.0014940
  13590.7650000              0.0054110
   4905.7500000              0.0173530
   1912.7458000              0.0495400
    792.6043400              0.1230340
    344.8064800              0.2492910
    155.8998900              0.3585690
     72.2309080              0.2774790
     32.7250650              0.0672010
     15.6676220             -0.0011550
      7.5034830              0.0019310
      3.3122230             -0.0008930
      1.5584710              0.0003850
      0.6839140             -0.0001510
      0.1467570              0.0000560
Fe    S
4316265.3000000             -0.0000030
 646342.4200000             -0.0000200
 147089.7300000             -0.0001080
  41661.5220000             -0.0004540
  13590.7650000             -0.0016500
   4905.7500000             -0.0053420
   1912.7458000             -0.0156190
    792.6043400             -0.0408880
    344.8064800             -0.0929070
    155.8998900             -0.1689370
     72.2309080             -0.1909910
     32.7250650              0.0439680
     15.6676220              0.5154530
      7.5034830              0.5051630
      3.3122230              0.0923750
      1.5584710             -0.0024030
      0.6839140              0.0022460
      0.1467570             -0.0004940
Fe    S
4316265.3000000              0.0000010
 646342.4200000              0.0000080
 147089.7300000              0.0000400
  41661.5220000              0.0001680
  13590.7650000              0.0006110
   4905.7500000              0.0019840
   1912.7458000              0.0058060
    792.6043400              0.0153280
    344.8064800              0.0352100
    155.8998900              0.0662250
     72.2309080              0.0784520
     32.7250650             -0.0187860
     15.6676220             -0.3051870
      7.5034830             -0.4593380
      3.3122230              0.1270580
      1.5584710              0.7292350
      0.6839140              0.3992630
      0.1467570              0.0164900
Fe    S
 646342.4200000              0.0000020
 147089.7300000              0.0000090
  41661.5220000              0.0000360
  13590.7650000              0.0001310
   4905.7500000              0.0004250
   1912.7458000              0.0012420
    792.6043400              0.0032840
    344.8064800              0.0075530
    155.8998900              0.0142720
     72.2309080              0.0169960
     32.7250650             -0.0040380
     15.6676220             -0.0696300
      7.5034830             -0.1100960
      3.3122230              0.0384720
      1.5584710              0.2262400
      0.6839140              0.2506610
      0.1467570             -0.3198270
Fe    S
      0.0705830              1.0000000
Fe    S
      0.0314490              1.0000000
Fe    P
   7721.4886000              0.0001760
   1829.1258000              0.0015510
    593.6279500              0.0086390
    226.2053600              0.0354820
     95.2614540              0.1108050
     42.8592030              0.2515360
     20.0497130              0.3816690
      9.6208850              0.3099100
      4.5413710              0.0878640
Fe    P
   7721.4886000             -0.0000640
   1829.1258000             -0.0005620
    593.6279500             -0.0031560
    226.2053600             -0.0131090
     95.2614540             -0.0422830
     42.8592030             -0.0998510
     20.0497130             -0.1620460
      9.6208850             -0.1149630
      4.5413710              0.1817420
Fe    P
      2.1135000              1.0000000
Fe    P
      0.9472010              1.0000000
Fe    P
      0.3912430              1.0000000
Fe    P
      0.1564800              1.0000000
Fe    P
      0.0625920              1.0000000
Fe    P
      0.0250370              1.0000000
Fe    D
    217.3688300              0.0009450
     64.9997550              0.0080600
     24.7731370              0.0365040
     10.4361400              0.1110340
      4.6796530              0.2325450
Fe    D
      2.1256230              1.0000000
Fe    D
      0.9452420              1.0000000
Fe    D
      0.4026850              1.0000000
Fe    D
      0.1566510              1.0000000
Fe    D
      0.0626600              1.0000000
Fe    F
      7.4759170              1.0000000
Fe    F
      2.5690440              1.0000000
Fe    F
      0.8828330              1.0000000
Fe    F
      0.3033790              1.0000000
Fe    G
      5.7133720              1.0000000
Fe    G
      1.9070000              1.0000000
Fe    G
      0.6365150              1.0000000
Fe    H
      4.3197450              1.0000000
Fe    H
      1.3190060              1.0000000
Fe    I
      3.2100000              1.0000000
end
