Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 105, 2007 - Issue 17-18
104
Views
7
CrossRef citations to date
0
Altmetric
Original Articles

A variationally stable compact Hartree–Fock-style wavefunction for a non-degenerate first excited state

&
Pages 2363-2373 | Received 06 Jul 2007, Accepted 02 Aug 2007, Published online: 02 Dec 2010

References

  • Olsen , J , Godefroid , MR , Jönsson , P , Malmqvist , P. Å. and Fischer , CF . 1995 . Phys. Rev. E , 52 : 4499
  • Yamaguchi , Y and Schaefer III , HF . 1997 . Chem. Phys. , 225 : 23
  • Davidson , ER and Stenkamp , LZ . 1976 . Int. J. Quantum Chem. Symp. , 10 : 21
  • Hsu , HL , Davidson , ER and Pitzer , RM . 1976 . J. Chem. Phys. , 65 : 609
  • Colle , R , Fortunelli , A and Salvetti , O . 1987 . Theor. Chim. Acta , 71 : 467
  • Gidopoulos , N , Glushkov , V and Wilson , S . 2001 . Proc. Roy. Soc. Ser. A. , 457 : 1657
  • Surján , PR . 2000 . Chem. Phys. Lett. , 325 : 120
  • Mello , PCD , Hehenberger , M and Zerner , MC . 1982 . Int. J. Quantum Chem. , 21 : 251
  • Hylleraas , EA and Undheim , B . 1930 . Z. Phys. , 65 : 759
  • MacDonald , J . 1933 . Phys. Rev. , 43 : 830
  • Wilson , S . 2004 . Int. J. Quantum Chem. , 99 : 925
  • Löwdin , P-O . 1955 . Phys. Rev. , 97 : 1474
  • Amos , AT and Hall , GG . 1961 . Proc. Roy. Soc. Ser. A. , 263 : 483
  • Karadakov , P . 1985 . Int. J. Quantum Chem. , 27 : 699
  • Golub , GH and Reinsch , C . 1970 . Num. Math. , 14 : 403
  • Mayer , I . 1986 . Int. J. Quantum Chem. , 29 : 31
  • Schmidt , MW , Baldridge , KK , Boatz , JA , Elbert , ST , Gordon , MS , Jensen , JH , Koseki , S , Matsunaga , N , Nguyen , KA , Su , SJ , Windus , TL , Dupuis , M and Montgomery , JA . 1993 . J. Comput. Chem. , 14 : 1347
  • Nakatsuji , H . 1997 . Computational Chemistry: Reviews of Current Trends , Edited by: Leszczynski , J. Vol. 2 , 62 – 124 . Singapore : World Scientific .
  • del Bene , J , Ditchfield , R and Pople , JA . 1971 . J. Chem. Phys. , 55 : 2236
  • Fetter , AL and Walecka , JD . 1971 . Quantum Theory of Many-Particle Systems , New York : McGraw-Hill .
  • Frisch , MJ , Trucks , GW , Schlegel , HB , Scuseria , GE , Robb , MA , Cheeseman , JR , Montgomery Jr , JA , Vreven , T , Kudin , KN , Burant , JC , Millam , JM , Iyengar , SS , Tomasi , J , Barone , V , Mennucci , B , Cossi , M , Scalmani , G , Rega , N , Petersson , GA , Nakatsuji , H , Hada , M , Ehara , M , Toyota , K , Fukuda , R , Hasegawa , J , Ishida , M , Nakajima , T , Honda , Y , Kitao , O , Nakai , H , Klene , M , Li , X , Knox , JE , Hratchian , HP , Cross , JB , Bakken , V , Adamo , C , Jaramillo , J , Gomperts , R , Stratmann , E , Yazyev , O , Austin , AJ , Cammi , R , Pomelli , C , Ochterski , JW , Ayala , PY , Morokuma , K , Voth , GA , Salvador , P , Dannenberg , JJ , Zakrzewski , VG , Dapprich , S , Daniels , AD , Strain , MC , Farkas , O , Malick , DK , Rabuck , AD , Raghavachari , K , Foresman , JB , Ortiz , JV , Cui , Q , Baboul , AG , Clifford , S , Cioslowski , J , Stefanov , BB , Liu , G , Liashenko , A , Piskorz , P , Komaromi , I , Martin , RL , Fox , DJ , Keith , T , Al-Laham , MA , Peng , CY , Nanayakkara , A , Challacombe , M , Gill , PMW , Johnson , B , Chen , W , Wong , MW , Gonzalez , C and Pople , JA . 2005 . Gaussian 03, Revision D.01 , CT : Gaussian Inc., Wallingford .
  • Stanton , JF and Bartlett , RJ . 1993 . J. Chem. Phys. , 98 : 7029
  • Stanton , JF , Gauss , J , Watts , JD , Szalay , PG and Bartlett , RJ . with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O’Neill, D. R. Price, K. Ruud, F. Schiffmann, A. Tajti, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf, P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen), Aces II, Mainz-Austin-Budapest Version (see http:www.aces2.de)
  • Michels , HH . 1966 . J. Chem. Phys. , 44 : 3834
  • Sharp , TE . 1970 . At. Data Nucl. , : 119 Data Table 2
  • Huber , KP and Herzberg, , G . 1979 . “ Molecular Spectra and Molecular Structure. IV ” . In Constants of Diatomic Molecules , New York : Van Nostrand Reinhold .
  • Oddershede , J , Grüner , NE and Diercksen , GHF . 1985 . Chem. Phys. , 97 : 303
  • Buenker , RJ and Peyerimhoff , SD . 1974 . Chem. Phys. Lett. , 29 : 253
  • Reinsch , E-A . 1987 . Chem. Phys. Lett. , 141 : 369
  • Greenwood , N and Earnshaw , A . 1984 . Chemistry of the Elements , Oxford : Pergamon Press .
  • Hehre , WJ , Radom , L , Schleyer , P. v. R. and Pople , JA . 1986 . Ab Initio Molecular Orbital Theory , New York : Wiley .
  • Cramer , CJ . 2002 . Essentials of Computational Chemistry: Theories and Models , Chichester : Wiley .
  • Raos , G , Gerratt , J , Cooper , DL and Raimondi , M . 1993 . Molec. Phys. , 79 : 197

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.