Abstract
To be able to predict crystal densities even for completely hypothetical compounds is of interest. While there are empirical methods to predict crystal densities, these methods depend only on the number and type of fragments or groups. These empirical methods are incapable of predicting differences in crystal densities between various position isomers of the same molecule. These empirical methods for crystal densities are also utterly incapable of predicting crystal-structure arrangements.
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References
W. A. Sokalski, P. C. Hariharan, V. Lewchenko, and Joyce J. Kaufman: ‘Molasys-Inter: A Program to Calculate AbIinitio Partitioned Energy Contributions from Ab-Initio (or Ab-Initio Modpot/Vrddo) SCF Wave Functions; s and p Orbitals. Also Includes Calculation of Electric Field at a Molecule from Surrounding Molecules and Procedures for Calculation of Dispersion Energy,’ The Johns Hopkins University, 1979-present.
A less extensive version of this program was written and used as early as 1979. W. A. Sokalski, P. C. Hariharan, Joyce J. Kaufman, and C. Petrongolo: ‘Basis Set Superposition Effect on Difference Electrostatic Molecular Potential Contour Maps,’ Int. J. Quantum Chem. 18, 165 (1980).
W. A. Sokalski, P. C. Hariharan, V. Lewchenko, and Joyce J. Kaufman: ‘Gipsy-Inter: A Program to Calculate Ab-Initio Partitioned Energy Contributions from Ab-Initio (or Ab-Initio Modpot/Vrddo) SCF Wave Functions: s, p, d, and f Orbitals. Also Includes Calculation of Electric Field at a Molecule from Surrounding Molecules and Procedures for Calculation of Dispersion Energy,’ The Johns Hopkins University, 1982-present.
A. H. Lowrey, W. A. Sokalski, P. C. Hariharan, and Joyce J. Kaufman: Crystal-Jhu, The Johns Hopkins University, 1980-present.
W. A. Sokalski, S. Roszak, P. C. Hariharan, W. S. Koski, Joyce J. Kaufman, A. H. Lowrey, and R. S. Miller: Int. J. Quantum Chem. S17, 375 (1983).
W. A. Sokalski, A. H. Lowrey, S. Rozak, V. Lewchenko, J. M. Blaisdell, P. C. Hariharan, and Joyce J. Kaufman: J. Comp. Chem. 7, 693 (1986).
E. Clementi, M. Kistenmacher, W. Kotos, and S. Romano: Theor. Chim. Acta 55, 257 (1980).
W. Kotos and B. Jeziorski: Mol. Interact. 3, 1 (1982).
C. Huiszoon and F. Mulder: Mol. Phys. 38, 1497 (1979).
C. Huiszoon and F. Mulder: Mol. Phys. 40, 249 (1980). (Errata).
B. Jeziorski and M. van Hemert: Mol. Phys. 31, 713 (1970).
H. Lischka: J. Am. Chem. Soc. 96, 4761 (1974).
E. Kochanski: J. Chem. Phys. 58, 5823 (1973).
J. M. Blaisdell, W. A. Sokalski, P. C. Hariharan, and Joyce J. Kaufman: J. Non-Crystalline Solids 75, 3191 (1985).
Joyce J. Kaufman, H. E. Popkie, and P. C. Hariharan: ‘New Optimal Strategies For Ab-Initio Quantum Chemical Calculations On Large Drugs, Carcinogens, Teratogens And Biomolecules.’ An invited lecture presented at the Symposium on Computer Assisted Drug Design, Division of Computers in Chemistry at the American Chemical Society National Meeting, Honolulu, Hawaii, April 1979. In: Computer Assisted Drug Design, E. C. Olson and R. E. Christoffersen (eds.), ACS Symposium Series 112, Am. Chem. Soc, Washington DC, pp. 415–435 (1979).
Joyce J. Kaufman, P. C. Hariharan, and H. E. Popkie: Int. J. Quantum Chem. S15, 199 (1981).
Joyce J. Kaufman: ‘Ab-Initio Calculations Incorporating Desirable Options For Large Molecules And Solids: A Competitive, Completely General Alternative To Local Density Methods For Many Systems.’ An invited paper presented at the Symposium Local Density Approximations in Quantum Chemistry and Solid State Theory, Copenhagen, Denmark, June 1982. In: Local Density Approximations in Quantum Chemistry and Solid State Physics, J. P. Dahl and J. Avery (eds.), Plenum Press, NY, pp. 815–827 (1984).
J. M. Foster and S. F. Boys: Rev. Mod. Phys. 32, 300 (1960).
T. L. Gilbert: ‘Self-Consistent Equations For Localized Orbitals in Polyatomic Systems’, in Molecular Orbitals in Chemistry, Physics and Biology, P. O. LÖwdin and B. Pullman (eds.), Academic Press, NY, pp. 405–420 (1964).
S. J. Cole, K. Szalewicz, G. D. Purvis III, and R. J. Bartlett: J. Chem. Phys. 84, 6833 (1986).
S. F. Trevino, E. Prince, and C. R. Hubbard: J. Chem. Phys. 73, 2096 (1980).
C. S. Choi and E. Prince: Acta Cryst. Sect. B28, 2857 (1972).
P. C. Hariharan, W. S. Koski, Joyce J. Kaufman, R. S. Miller, and A. H. Lowrey: Int. J. Quantum Chem. S16, 363 (1982).
W. A. Sokalski, P. C. Hariharan, and Joyce J. Kaufman: Int. I. Quantum Chem. GBSN, 111 (1987).
W. A. Sokalski, P. C. Hariharan, and Joyce J. Kaufman: to be published.
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© 1988 Kluwer Academic Publishers, Dordrecht, Holland
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Kaufman, J.J. (1988). Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals. In: Maruani, J. (eds) Molecules in Physics, Chemistry, and Biology. Topics in Molecular Organization and Engineering, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2851-0_18
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DOI: https://doi.org/10.1007/978-94-009-2851-0_18
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