File: cc-pV(5+d)Z

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file content (476 lines) | stat: -rw-r--r-- 24,878 bytes parent folder | download | duplicates (3)
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$ Basis = cc-pV(5+d)Z                                                            
$
$Elements supported
$ Al Si P S Cl Ar
$
$ REFERENCES
$Elements                             References
$--------                             ----------
$Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$         J. Chem. Phys. 114, 9244 (2001)
$
$*******************************************************************************
a 13
$ ALUMINUM     (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
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$ P-TYPE FUNCTIONS
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$ D-TYPE FUNCTIONS
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$ F-TYPE FUNCTIONS
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$ G-TYPE FUNCTIONS
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$ H-TYPE FUNCTIONS
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a 14
$ SILICON      (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
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$ P-TYPE FUNCTIONS
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$ D-TYPE FUNCTIONS
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$ F-TYPE FUNCTIONS
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$ G-TYPE FUNCTIONS
    2    2    0
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$ H-TYPE FUNCTIONS
    1    1    0
     0.58300000  1.00000000
a 15
$ PHOSPHORUS   (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
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$ P-TYPE FUNCTIONS
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$ D-TYPE FUNCTIONS
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$ F-TYPE FUNCTIONS
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$ G-TYPE FUNCTIONS
    2    2    0
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$ H-TYPE FUNCTIONS
    1    1    0
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a 16
$ SULFUR       (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
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$ P-TYPE FUNCTIONS
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$ D-TYPE FUNCTIONS
    5    5    0
     6.51000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.59000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.88600000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.43800000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.17700000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    3    3    0
     0.25500000  1.00000000  0.00000000  0.00000000
     0.52900000  0.00000000  1.00000000  0.00000000
     1.09600000  0.00000000  0.00000000  1.00000000
$ G-TYPE FUNCTIONS
    2    2    0
     0.46300000  1.00000000  0.00000000
     1.07100000  0.00000000  1.00000000
$ H-TYPE FUNCTIONS
    1    1    0
     0.87200000  1.00000000
a 17
$ CHLORINE     (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
   20    7    0
   6410000.0000  0.00000181 -0.00000051  0.00000015  0.00000000  0.00000000  0.00000000
     0.00000000
   959600.00000  0.00001411 -0.00000396  0.00000120  0.00000000  0.00000000  0.00000000
     0.00000000
   218300.00000  0.00007424 -0.00002081  0.00000630  0.00000000  0.00000000  0.00000000
     0.00000000
    61810.00000  0.00031413 -0.00008812  0.00002664  0.00000000  0.00000000  0.00000000
     0.00000000
    20140.00000  0.00114642 -0.00032174  0.00009742  0.00000000  0.00000000  0.00000000
     0.00000000
  7264.00000000  0.00373888 -0.00105277  0.00031836  0.00000000  0.00000000  0.00000000
     0.00000000
  2832.00000000  0.01109460 -0.00314183  0.00095238  0.00000000  0.00000000  0.00000000
     0.00000000
  1175.00000000  0.03011520 -0.00866363  0.00262430  0.00000000  0.00000000  0.00000000
     0.00000000
   512.60000000  0.07391450 -0.02193530  0.00668160  0.00000000  0.00000000  0.00000000
     0.00000000
   233.00000000  0.15825800 -0.05025840  0.01535950  0.00000000  0.00000000  0.00000000
     0.00000000
   109.50000000  0.27475300 -0.09954140  0.03094320  0.00000000  0.00000000  0.00000000
     0.00000000
    52.86000000  0.33406600 -0.15764700  0.05006380  0.00000000  0.00000000  0.00000000
     0.00000000
    25.84000000  0.21758900 -0.14602400  0.04897820  0.00000000  0.00000000  0.00000000
     0.00000000
    12.17000000  0.04572780  0.06922300 -0.02608070  0.00000000  0.00000000  0.00000000
     0.00000000
     6.03000000 -0.00013474  0.43041200 -0.17842600  0.00000000  0.00000000  0.00000000
     0.00000000
     3.01200000  0.00163933  0.49080200 -0.33232400  0.00000000  0.00000000  0.00000000
     0.00000000
     1.51100000 -0.00052221  0.15839000 -0.13200800  1.00000000  0.00000000  0.00000000
     0.00000000
     0.66040000  0.00018065  0.00839885  0.44055600  0.00000000  1.00000000  0.00000000
     0.00000000
     0.29260000 -0.00009993  0.00076848  0.61189100  0.00000000  0.00000000  1.00000000
     0.00000000
     0.12540000  0.00001922  0.00022715  0.19317200  0.00000000  0.00000000  0.00000000
     1.00000000
$ P-TYPE FUNCTIONS
   12    6    0
  2548.00000000  0.00023570 -0.00006354  0.00000000  0.00000000  0.00000000  0.00000000
   603.70000000  0.00205158 -0.00055326  0.00000000  0.00000000  0.00000000  0.00000000
   195.60000000  0.01115430 -0.00302795  0.00000000  0.00000000  0.00000000  0.00000000
    74.15000000  0.04398160 -0.01206500  0.00000000  0.00000000  0.00000000  0.00000000
    30.94000000  0.12999400 -0.03663480  0.00000000  0.00000000  0.00000000  0.00000000
    13.69000000  0.27295900 -0.07907640  0.00000000  0.00000000  0.00000000  0.00000000
     6.22900000  0.38369000 -0.11742200  0.00000000  0.00000000  0.00000000  0.00000000
     2.87800000  0.29187000 -0.08609430  0.00000000  0.00000000  0.00000000  0.00000000
     1.28200000  0.07044640  0.14030800  1.00000000  0.00000000  0.00000000  0.00000000
     0.56410000  0.00128761  0.42233600  0.00000000  1.00000000  0.00000000  0.00000000
     0.23480000  0.00182623  0.44636300  0.00000000  0.00000000  1.00000000  0.00000000
     0.09312000  0.00001990  0.16663400  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    5    5    0
     8.39900000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     2.03000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     1.09700000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.54900000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.22100000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    3    3    0
     0.32000000  1.00000000  0.00000000  0.00000000
     0.65600000  0.00000000  1.00000000  0.00000000
     1.34500000  0.00000000  0.00000000  1.00000000
$ G-TYPE FUNCTIONS
    2    2    0
     0.55600000  1.00000000  0.00000000
     1.30200000  0.00000000  1.00000000
$ H-TYPE FUNCTIONS
    1    1    0
     1.05300000  1.00000000
a 18
$ ARGON        (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]                     
$ S-TYPE FUNCTIONS
   20    7    0
   7401000.0000  0.00000175 -0.00000052  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
   1108000.0000  0.00001361 -0.00000405  0.00000002  0.00000000  0.00000000  0.00000000
     0.00000000
   252100.00000  0.00007163 -0.00002130  0.00000010  0.00000000  0.00000000  0.00000000
     0.00000000
    71380.00000  0.00030304 -0.00009017  0.00000038  0.00000000  0.00000000  0.00000000
     0.00000000
    23260.00000  0.00110610 -0.00032937  0.00000151  0.00000000  0.00000000  0.00000000
     0.00000000
  8390.00000000  0.00360679 -0.00107715  0.00000459  0.00000000  0.00000000  0.00000000
     0.00000000
  3271.00000000  0.01071340 -0.00321892  0.00001550  0.00000000  0.00000000  0.00000000
     0.00000000
  1357.00000000  0.02910740 -0.00887845  0.00004067  0.00000000  0.00000000  0.00000000
     0.00000000
   592.00000000  0.07166170 -0.02255450  0.00013134  0.00000000  0.00000000  0.00000000
     0.00000000
   269.10000000  0.15414400 -0.05184530  0.00033268  0.00000000  0.00000000  0.00000000
     0.00000000
   126.50000000  0.27042300 -0.10372200  0.00106670  0.00000000  0.00000000  0.00000000
     0.00000000
    61.03000000  0.33486200 -0.16659500  0.00257210  0.00000000  0.00000000  0.00000000
     0.00000000
    29.86000000  0.22434700 -0.16016500  0.00483584  0.00000000  0.00000000  0.00000000
     0.00000000
    14.17000000  0.05000810  0.06236540 -0.00385728  0.00000000  0.00000000  0.00000000
     0.00000000
     7.02200000  0.00014973  0.46553400 -0.04761250  0.00000000  0.00000000  0.00000000
     0.00000000
     3.51100000  0.00210369  0.58156400 -0.18295700  0.00000000  0.00000000  0.00000000
     0.00000000
     1.75800000 -0.00041073  0.19136900 -0.07328200  1.00000000  0.00000000  0.00000000
     0.00000000
     0.78410000 -0.00088862 -0.12856600  0.43482200  0.00000000  1.00000000  0.00000000
     0.00000000
     0.34800000 -0.00156236 -0.18321600  0.58171100  0.00000000  0.00000000  1.00000000
     0.00000000
     0.14910000 -0.00042684 -0.05662660  0.17937300  0.00000000  0.00000000  0.00000000
     1.00000000
$ P-TYPE FUNCTIONS
   12    6    0
  2927.00000000  0.00018834 -0.00015021  0.00000000  0.00000000  0.00000000  0.00000000
   693.50000000  0.00164288 -0.00130928  0.00000000  0.00000000  0.00000000  0.00000000
   224.70000000  0.00894893 -0.00716501  0.00000000  0.00000000  0.00000000  0.00000000
    85.17000000  0.03551110 -0.02857230  0.00000000  0.00000000  0.00000000  0.00000000
    35.53000000  0.10514700 -0.08601580  0.00000000  0.00000000  0.00000000  0.00000000
    15.73000000  0.22155200 -0.18399600  0.00000000  0.00000000  0.00000000  0.00000000
     7.16500000  0.30841200 -0.26584400  0.00000000  0.00000000  0.00000000  0.00000000
     3.32200000  0.23220300 -0.18874100  0.00000000  0.00000000  0.00000000  0.00000000
     1.47800000  0.12447800  0.12537800  1.00000000  0.00000000  0.00000000  0.00000000
     0.65520000  0.16831000  0.39724600  0.00000000  1.00000000  0.00000000  0.00000000
     0.27510000  0.16829200  0.39465800  0.00000000  0.00000000  1.00000000  0.00000000
     0.10970000  0.05979810  0.14191700  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    5    5    0
    10.51800000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     2.51600000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     1.33200000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.67300000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.27000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    3    3    0
     0.40800000  1.00000000  0.00000000  0.00000000
     0.82500000  0.00000000  1.00000000  0.00000000
     1.66800000  0.00000000  0.00000000  1.00000000
$ G-TYPE FUNCTIONS
    2    2    0
     0.66500000  1.00000000  0.00000000
     1.56200000  0.00000000  1.00000000
$ H-TYPE FUNCTIONS
    1    1    0
     1.26400000  1.00000000