Subject: RE:DZP' basis set

From: <[email-masked]>
Date: Fri, 01 Dec 1995 12:45:19 +0100 (CET)

Dear net-ters,
answering to the question of Dr. Ellson: the DZP' basis set 
(now called EPT-II) is not exactly the Chip1 one, since the contraction 
coefficients are determined by B3LYP atomic computations. 
Furthermore the polarization functions are from the CC basis sets of Dunning.
The whole basis set is given in my chapter on Recent Advances in Density 
Functional Methods, ed.D.P.Chong, World Scientific Publishing Co.,
in press. In the meantime I enclose the whole basis set.
Sincerely
                                 Vincenzo Barone
                           Professor of Physical Chemistry

-------------------------------------------------------------------------------
  prof. Vincenzo Barone            | tel. +39-81-5476503
  Dipartimento di Chimica          | fax  +39-81-5527771
  via Mezzocannone 4               | e-mail [email-masked]
  I-80134 Napoli                   |
  Italy                            |
________________________________________________________________________________

----------------------------------------------------------------------------
                       EPR-II basis set
----------------------------------------------------------------------------
            -H
            S    3 1.00
             0.1279497600D+03  0.1073600000D-01
             0.1924060000D+02  0.1195440000D+00
             0.2899200000D+01  0.9264160000D+00
            S    1 1.00
             0.6534000000D+00  0.1000000000D+01
            S    1 1.00
             0.1776000000D+00  0.1000000000D+01
            P    1 1.00
             0.7270000000D+00  0.1000000000D+01
            ****
            -B
            S    5 1.00
             0.2788410000D+04  0.2122000000D-02
             0.4190390000D+03  0.1671000000D-01
             0.9646830000D+02  0.7835600000D-01
             0.2806940000D+02  0.2632500000D+00
             0.9376000000D+01  0.5967290000D+00
            S    1 1.00
             0.1305700000D+01  0.1000000000D+01
            S    1 1.00
             0.3406200000D+01  0.1000000000D+01
            S    1 1.00
             0.3245000000D+00  0.1000000000D+01
            S    1 1.00
             0.1022000000D+00  0.1000000000D+01
            P    4 1.00
             0.1134130000D+02  0.1798700000D-01
             0.2436000000D+01  0.1103390000D+00
             0.6836000000D+00  0.3831110000D+00
             0.2134000000D+00  0.6478600000D+00
            P    1 1.00
             0.7010000000D-01  0.1000000000D+01
            D    1 1.00
             0.3430000000D+00  0.1000000000D+01
            ****
            -C
            S   5 1.00
             0.4232610000D+04  0.2029000000D-02
             0.6348820000D+03  0.1553500000D-01
             0.1460970000D+03  0.7541100000D-01
             0.4249740000D+02  0.2571210000D+00
             0.1418920000D+02  0.5965550000D+00
            S    1 1.00
             0.1966600000D+01  0.1000000000D+01
            S    1 1.00
             0.5147700000D+01  0.1000000000D+01
            S    1 1.00
             0.4962000000D+00  0.1000000000D+01
            S    1 1.00
             0.1533000000D+00  0.1000000000D+01
            P    4 1.00
             0.1815570000D+02  0.1853400000D-01
             0.3986400000D+01  0.1154420000D+00
             0.1142900000D+01  0.3862060000D+00
             0.3594000000D+00  0.6400890000D+00
            P    1 1.00
             0.1146000000D+00  0.1000000000D+01
            D    1 1.00
             0.5500000000D+00  0.1000000000D+01
            ****
            -N
            S    5 1.00
             0.5909440000D+04  0.2004000000D-02
             0.8874510000D+03  0.1531000000D-01
             0.2047900000D+03  0.7429300000D-01
             0.5983760000D+02  0.2533640000D+00
             0.1999810000D+02  0.6005760000D+00
            S    1 1.00
             0.2686000000D+01  0.1000000000D+01
            S    1 1.00
             0.7192700000D+01  0.1000000000D+01
            S    1 1.00
             0.7000000000D+00  0.1000000000D+01
            S    1 1.00
             0.2133000000D+00  0.1000000000D+01
            P    4 1.00
             0.2678600000D+02  0.1825700000D-01
             0.5956400000D+01  0.1164070000D+00
             0.1707400000D+01  0.3901110000D+00
             0.5314000000D+00  0.6372210000D+00
            P    1 1.00
             0.1654000000D+00  0.1000000000D+01
            D    1 1.00
             0.8170000000D+00  0.1000000000D+01
            ****
            -O
            S    5 1.00
             0.7816540000D+04  0.2031000000D-02
             0.1175820000D+04  0.1543600000D-01
             0.2731880000D+03  0.7377100000D-01
             0.8116960000D+02  0.2476060000D+00
             0.2718360000D+02  0.6118320000D+00
            S    1 1.00
             0.3413600000D+01  0.1000000000D+01
            S    1 1.00
             0.9532200000D+01  0.1000000000D+01
            S    1 1.00
             0.9398000000D+00  0.1000000000D+01
            S    1 1.00
             0.2846000000D+00  0.1000000000D+01
            P    4 1.00
             0.3518320000D+02  0.1958000000D-01
             0.7904000000D+01  0.1241890000D+00
             0.2305100000D+01  0.3947270000D+00
             0.7171000000D+00  0.6273750000D+00
            P    1 1.00
             0.2137000000D+00  0.1000000000D+01
            D    1 1.00
             0.1185000000D+01  0.1000000000D+01
            ****
            -F
            S    5 1.00
             0.9994790000D+04  0.2017000000D-02
             0.1506030000D+04  0.1529500000D-01
             0.3502690000D+03  0.7311000000D-01
             0.1040530000D+03  0.2464200000D+00
             0.3484320000D+02  0.6125930000D+00
            S    1 1.00
             0.4368800000D+01  0.1000000000D+00
            S    1 1.00
             0.1221640000D+02  0.1000000000D+01
            S    1 1.00
             0.1207800000D+01  0.1000000000D+01
            S    1 1.00
             0.3634000000D+00  0.1000000000D+01
            S    1 1.00
             0.1101000000D+00  0.1000000000D+01
            P    4 1.00
             0.4435550000D+02  0.2086800000D-01
             0.1008200000D+02  0.1300920000D+00
             0.2995900000D+01  0.3962190000D+00
             0.9383000000D+00  0.6203680000D+00
            P    1 1.00
             0.2733000000D+00  0.1000000000D+01
            P    1 1.00
             0.8280000000D-01  0.1000000000D+01
            D    1 1.00
             0.1640000000D+01  0.1000000000D+01
            ****