/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv5z-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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.007000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.004000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
8.760000E-03 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
2.440000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
4.905000E-02 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
9.303000E-02 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
4.381000E-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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.048000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.084000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.157000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
4.027000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
7.841000E-02 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.648600E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
3.084200E-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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.105000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.149000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.445000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
5.745000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
1.170500E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
2.453600E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
5.665000E-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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.151000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.208000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.663000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
7.018000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
1.456300E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
3.203100E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
8.369200E-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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.183000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.257000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.825000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
8.643000E-02 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
1.889000E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
4.085100E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
1.088550E+00 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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.229000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.275000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.023000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.052700E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
2.409600E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
5.166900E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
1.377650E+00 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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.290000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.387000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.181000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.249100E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
2.920600E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
6.243100E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
1.672710E+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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.322000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.351000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.409000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.461100E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
3.491200E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
7.329000E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
1.990330E+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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.389000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.388000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
4.128000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.710200E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
4.186000E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
8.815000E-01 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
2.394720E+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 Quintuple-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-pV5Z-DK": [
(type: [am = s]
{exp coef:0} = {
1.451000E-02 1.000000E+00
})
(type: [am = p]
{exp coef:0} = {
1.410000E-02 1.000000E+00
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
5.772000E-02 1.000000E+00
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.992500E-01 1.000000E+00
})
(type: [(am = g puream = 1)]
{exp coef:0} = {
4.888700E-01 1.000000E+00
})
(type: [(am = h puream = 1)]
{exp coef:0} = {
1.042540E+00 1.000000E+00
})
(type: [(am = i puream = 1)]
{exp coef:0} = {
2.870690E+00 1.000000E+00
})
]
)
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