-
1
-
-
0000630643
-
-
0556-2805, () 10.1103/PhysRevB.12.2111;, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 76, 6062 (1979) 10.1073/pnas.76.12.6062;, J. Chem. Phys. 0021-9606 73, 1344 (1980) 10.1063/1.440249;, Phys. Lett. A 105, 446 (1984). 10.1016/0375-9601(84)91034-X
-
T. L. Gilbert, Phys. Rev. B 0556-2805 12, 2111 (1975) 10.1103/PhysRevB.12.2111; M. Levy, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 76, 6062 (1979) 10.1073/pnas.76.12.6062; S. M. Valone, J. Chem. Phys. 0021-9606 73, 1344 (1980) 10.1063/1.440249; A. M. K. Müller, Phys. Lett. A 105, 446 (1984). 10.1016/0375-9601(84)91034-X
-
(1975)
Phys. Rev. B
, vol.12
, pp. 2111
-
-
Gilbert, T.L.1
Levy, M.2
Valone, S.M.3
Müller, A.M.K.4
-
2
-
-
34247361694
-
-
0065-2385.
-
M. Piris, Adv. Chem. Phys. 0065-2385 134, 387 (2007).
-
(2007)
Adv. Chem. Phys.
, vol.134
, pp. 387
-
-
Piris, M.1
-
3
-
-
67650733156
-
-
Ph.D. thesis, Vrije Universiteit Amsterdam.
-
D. R. Rohr, Ph.D. thesis, Vrije Universiteit Amsterdam, 2008.
-
(2008)
-
-
Rohr, D.R.1
-
4
-
-
36149015994
-
-
0034-6861,. 10.1103/RevModPhys.35.668
-
A. J. Coleman, Rev. Mod. Phys. 0034-6861 35, 668 (1963). 10.1103/RevModPhys.35.668
-
(1963)
Rev. Mod. Phys.
, vol.35
, pp. 668
-
-
Coleman, A.J.1
-
6
-
-
33847304534
-
-
1050-2947, () 10.1103/PhysRevA.75.022514;, Int. J. Mod. Phys. B 0217-9792 22, 4642 (2008) (and references therein). 10.1142/S0217979208050395
-
P. W. Ayers and S. Liu, Phys. Rev. A 1050-2947 75, 022514 (2007) 10.1103/PhysRevA.75.022514; E. V. Ludena, F. Illas, and A. Ramirez-Solis, Int. J. Mod. Phys. B 0217-9792 22, 4642 (2008) (and references therein). 10.1142/S0217979208050395
-
(2007)
Phys. Rev. A
, vol.75
, pp. 022514
-
-
Ayers, P.W.1
Liu, S.2
Ludena, E.V.3
Illas, F.4
Ramirez-Solis, A.5
-
8
-
-
33846348550
-
-
1050-2947,. 10.1103/PhysRevA.75.012506
-
K. Pernal, O. Gritsenko, and E. J. Baerends, Phys. Rev. A 1050-2947 75, 012506 (2007). 10.1103/PhysRevA.75.012506
-
(2007)
Phys. Rev. A
, vol.75
, pp. 012506
-
-
Pernal, K.1
Gritsenko, O.2
Baerends, E.J.3
-
9
-
-
34249998693
-
-
0021-9606, () 10.1063/1.2743019;, J. Chem. Phys. 0021-9606 128, 134102 (2008). 10.1063/1.2883959
-
M. Piris, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 0021-9606 126, 214103 (2007) 10.1063/1.2743019; M. Piris, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 0021-9606 128, 134102 (2008). 10.1063/1.2883959
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 214103
-
-
Piris, M.1
Lopez, X.2
Ugalde, J.M.3
Piris, M.4
Lopez, X.5
Ugalde, J.M.6
-
10
-
-
43949118088
-
-
0021-9606, () 10.1063/1.2899328;, Phys. Rev. A 1050-2947 77, 032509 (2008). 10.1103/PhysRevA.77.032509
-
N. N. Lathiotakis and M. A. L. Marques, J. Chem. Phys. 0021-9606 128, 184103 (2008) 10.1063/1.2899328; M. A. L. Marques and N. N. Lathiotakis, Phys. Rev. A 1050-2947 77, 032509 (2008). 10.1103/PhysRevA.77.032509
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 184103
-
-
Lathiotakis, N.N.1
Marques, M.A.L.2
Marques, M.A.L.3
Lathiotakis, N.N.4
-
11
-
-
46049121399
-
-
0163-1829,. 10.1103/PhysRevB.77.235121
-
R. Requist and O. Pankratov, Phys. Rev. B 0163-1829 77, 235121 (2008). 10.1103/PhysRevB.77.235121
-
(2008)
Phys. Rev. B
, vol.77
, pp. 235121
-
-
Requist, R.1
Pankratov, O.2
-
12
-
-
46749109633
-
-
0021-9606,. 10.1063/1.2950094
-
M. Piris, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 0021-9606 129, 014108 (2008). 10.1063/1.2950094
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 014108
-
-
Piris, M.1
Matxain, J.M.2
Ugalde, J.M.3
-
13
-
-
55349092975
-
-
0021-9606, () 10.1063/1.2998201;, J. Chem. Phys. 0021-9606 130, 114104 (2009). 10.1063/1.3079821
-
D. R. Rohr, K. Pernal, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 129, 164105 (2008) 10.1063/1.2998201; K. J. H. Giesbertz, K. Pernal, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 130, 114104 (2009). 10.1063/1.3079821
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 164105
-
-
Rohr, D.R.1
Pernal, K.2
Gritsenko, O.V.3
Baerends, E.J.4
Giesbertz, K.J.H.5
Pernal, K.6
Gritsenko, O.V.7
Baerends, E.J.8
-
14
-
-
69949112390
-
Iterative diagonalization for orbital optimization in natural orbital functional theory
-
0192-8651 DOI:10.1002/jcc.21225 (2009).
-
M. Piris and J. M. Ugalde, " Iterative diagonalization for orbital optimization in natural orbital functional theory.," J. Comput. Chem. 0192-8651 DOI:10.1002/jcc.21225 (2009).
-
J. Comput. Chem.
-
-
Piris, M.1
Ugalde, J.M.2
-
15
-
-
15944415391
-
-
0166-1280, () 10.1016/j.theochem.2005.01.023;, Int. J. Quantum Chem. 0020-7608 107, 1 (2007). 10.1002/qua.21058
-
P. Leiva and M. Piris, J. Mol. Struct.: THEOCHEM 0166-1280 719, 63 (2005) 10.1016/j.theochem.2005.01.023; P. Leiva and M. Piris, Int. J. Quantum Chem. 0020-7608 107, 1 (2007). 10.1002/qua.21058
-
(2005)
J. Mol. Struct.: THEOCHEM
, vol.719
, pp. 63
-
-
Leiva, P.1
Piris, M.2
Leiva, P.3
Piris, M.4
-
16
-
-
0000588905
-
-
0031-9007,. 10.1103/PhysRevLett.81.866
-
S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 0031-9007 81, 866 (1998). 10.1103/PhysRevLett.81.866
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 866
-
-
Goedecker, S.1
Umrigar, C.J.2
-
17
-
-
28844454611
-
-
1050-2947,. 10.1103/PhysRevA.72.030501
-
N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. A 1050-2947 72, 030501 (2005). 10.1103/PhysRevA.72.030501
-
(2005)
Phys. Rev. A
, vol.72
, pp. 030501
-
-
Lathiotakis, N.N.1
Helbig, N.2
Gross, E.K.U.3
-
18
-
-
0011407476
-
-
0034-6861,. 10.1103/RevModPhys.32.335
-
R. McWeeny, Rev. Mod. Phys. 0034-6861 32, 335 (1960). 10.1103/RevModPhys.32.335
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 335
-
-
McWeeny, R.1
-
19
-
-
24544432103
-
-
10.1103/PhysRev.97.1474
-
P. O. Lowdin, Phys. Rev. 97, 1474 (1955). 10.1103/PhysRev.97.1474
-
(1955)
Phys. Rev.
, vol.97
, pp. 1474
-
-
Lowdin, P.O.1
-
20
-
-
0032546701
-
-
0009-2614,. 10.1016/S0009-2614(98)00470-9
-
D. A. Mazziotti, Chem. Phys. Lett. 0009-2614 289, 419 (1998). 10.1016/S0009-2614(98)00470-9
-
(1998)
Chem. Phys. Lett.
, vol.289
, pp. 419
-
-
Mazziotti, D.A.1
-
21
-
-
33645056677
-
-
0020-7608,. 10.1002/qua.20858
-
M. Piris, Int. J. Quantum Chem. 0020-7608 106, 1093 (2006). 10.1002/qua.20858
-
(2006)
Int. J. Quantum Chem.
, vol.106
, pp. 1093
-
-
Piris, M.1
-
23
-
-
33746614482
-
-
0021-9606,. 10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
24
-
-
67650714364
-
-
NIST ASD Team, NIST Atomic Spectra Database, Version 3.1.5,. Available at (2009, May 20), National Institute of Standards and Technology, Gaithersburg, MD.
-
Y. Ralchenko, A. Kramida, J. Reader, and NIST ASD Team, NIST Atomic Spectra Database, Version 3.1.5, 2008. Available at http://physics.nist.gov/asd3 (2009, May 20), National Institute of Standards and Technology, Gaithersburg, MD.
-
(2008)
-
-
Ralchenko, Y.1
Kramida, A.2
Reader, J.3
-
25
-
-
67650742174
-
-
Accessed 28 May.
-
http://www.vuse.vanderbilt.edu/~cff/mchf-collection/. Accessed 28 May 2009.
-
(2009)
-
-
-
26
-
-
67650757366
-
-
PNOFID, iterative diagonalization for orbital optimization using the PNOF, downloadable at.
-
M. Piris, PNOFID, iterative diagonalization for orbital optimization using the PNOF, downloadable at http://www.ehu.es/mario-piris#software.
-
-
-
Piris, M.1
-
27
-
-
67650708786
-
-
GAUSSIAN 03, Revision.02, Gaussian, Inc., Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision.02, Gaussian, Inc., Wallingford, CT, 2004.
-
(2004)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
29
-
-
10844247035
-
-
10.1016/j.ijms.2004.09.018 1387-3806
-
J. M. Mercero, J. M. Matxain, X. Lopez, D. M. York, A. Largo, L. A. Eriksson, and J. M. Ugalde, Int. J. Mass Spectrom. 240, 37 (2005). 10.1016/j.ijms.2004.09.018 1387-3806
-
(2005)
Int. J. Mass Spectrom.
, vol.240
, pp. 37
-
-
Mercero, J.M.1
Matxain, J.M.2
Lopez, X.3
York, D.M.4
Largo, A.5
Eriksson, L.A.6
Ugalde, J.M.7
-
30
-
-
67650733155
-
-
NIST Standard Reference Database Number 101, Release 14, September.
-
R. D. Johnson III, NIST Standard Reference Database Number 101, Release 14, September 2006, http://cccbdb.nist.gov/.
-
(2006)
-
-
Johnson III, R.D.1
-
31
-
-
0034814448
-
-
0002-7863,. 10.1021/ja010138x
-
F. Sevin and M. L. McKee, J. Am. Chem. Soc. 0002-7863 123, 4591 (2001). 10.1021/ja010138x
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 4591
-
-
Sevin, F.1
McKee, M.L.2
|