Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 31, 1976 - Issue 4
11
Views
4
CrossRef citations to date
0
Altmetric
Original Articles

Molecular MCSCF calculations by direct minimization

II. Calculations on H2O using the single excitation MCSCF method

&
Pages 1149-1158 | Received 26 Aug 1975, Published online: 23 Aug 2006

References

  • Dacre , P.D. , Watts , C.J. , Williams , G.R.J. and McWeeny , R. 1975 . Molec. Phys. , 30 : 1203 – 1203 .
  • Dunning , T.H. 1971 . J. chem. Phys. , 55 : 716 – 716 . Oxygen basis set—see table 5; H basis set—see table 6.
  • Neumann , D. and Moskowitz , J.W. 1968 . J. chem. Phys. , 49 : 2056 – 2056 .
  • Meyer , W. 1971 . Int. J. quant. Chem. , 5 : 341S – 341S .
  • Dacre , P.D. and Watts , C.J. to be submitted for publication Part III
  • Parr , R.G. 1963 . Quantum Theory of Molecular Electronic Structure , 11 – 11 . W. A. Benjamin Inc. . Table 1
  • Schaefer , H.F. III . 1972 . The Electronic Structure of Atoms and Molecules , 116 – 116 . Addison-Wesley Publishing Co. . Table 11-8
  • Verhoeven , J. and Dymanus , A. 1970 . J. chem. Phys. , 52 : 3222 – 3222 .
  • Arrighini , G.P. and Guidotti , C. 1970 . Chem. Phys., Lett. , 6 : 435 – 435 .
  • Stewart , G.W. 1973 . Introduction to Matrix Computations , Academic Press . Chap. 6
  • Wilkinson , J.H. and Reinsch , C.H. 1971 . Handbook for Automatic Computation , Vol. 11 , Springer-Verlag . Contribution 1/10 by G. H. Golub and C. Reinsch.
  • Rosenberg , B.J. and Shavitt , I. 1975 . J. chem. Phys. , 63 : 2162 – 2162 .
  • Dunning , T.H. , Pitzer , R.M. and Aung , S. 1972 . J. chem. Phys. , 57 : 5044 – 5044 .
  • Clementi , E. and Popkie , H. 1972 . J. chem. Phys. , 57 : 1077 – 1077 .
  • Schaefer , H.F. III and Bender , C.F. 1971 . J. chem. Phys. , 55 : 1720 – 1720 .
  • Das , G. and Wahl , A.C. 1966 . J. chem. Phys. , 44 : 87 – 87 .
  • Schaefer , H.F. III . 1971 . J. chem. Phys. , 54 : 2207 – 2207 .

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.