/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvqz-dk.kv is in mpqc3-data 0.0~git20160216-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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% Correlation Consistent Basis Set for Sc
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Sc, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
scandium: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.047000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.008000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
9.470000E-03 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
3.067000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
7.060000E-02 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.193100E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ti
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Ti, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
titanium: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.110000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.098000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.276000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
5.449000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
1.231300E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
2.625300E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for V
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for V, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
vanadium: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.172000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.172000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.620000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
8.053000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
1.892900E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
4.549900E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cr
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Cr, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
chromium: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.157000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.232000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.780000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.024200E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
2.400200E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
6.147900E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for Mn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Mn, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
manganese: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.280000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.284000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.969000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.262400E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
3.111900E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
7.551300E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for Fe
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Fe, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
iron: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.348000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.302000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.186000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.527000E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
3.981500E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
9.324500E-01 1.000000E+00
})
]
% Correlation Consistent Basis Set for Co
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Co, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
cobalt: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.409000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.419000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.386000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.808700E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
4.852100E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.124610E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ni
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Ni, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
nickel: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.467000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.383000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.647000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
2.152600E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
6.112100E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.343820E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cu
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Cu, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
copper: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.524000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.419000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
4.527000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
2.500700E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
7.103500E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.622760E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Zn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized Valence Quadruple-zeta Basis Set for Zn, Augmenting Functions
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
zinc: "augmentation-cc-pVQZ-DK": [
(type: [am = s]
{exp coef:0} = {
1.576000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.464000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
6.500000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
2.939000E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
8.473000E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.960540E+00 1.000000E+00
})
]
)
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