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Komornicki, Andrew, Fitzgerald, George (1993) Molecular gradients and hessians implemented in density functional theory. The Journal of Chemical Physics, 98 (2). 1398-1421 doi:10.1063/1.465054

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Reference TypeJournal (article/letter/editorial)
TitleMolecular gradients and hessians implemented in density functional theory
JournalThe Journal of Chemical Physics
AuthorsKomornicki, AndrewAuthor
Fitzgerald, GeorgeAuthor
Year1993 (January 15)Volume98
Issue2
PublisherAIP Publishing
DOIdoi:10.1063/1.465054Search in ResearchGate
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Mindat Ref. ID2202016Long-form Identifiermindat:1:5:2202016:1
GUID0
Full ReferenceKomornicki, Andrew, Fitzgerald, George (1993) Molecular gradients and hessians implemented in density functional theory. The Journal of Chemical Physics, 98 (2). 1398-1421 doi:10.1063/1.465054
Plain TextKomornicki, Andrew, Fitzgerald, George (1993) Molecular gradients and hessians implemented in density functional theory. The Journal of Chemical Physics, 98 (2). 1398-1421 doi:10.1063/1.465054
In(1993, January) The Journal of Chemical Physics Vol. 98 (2) AIP Publishing

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Chen, Han, Krasowski, Matthew, Fitzgerald, George (1993) Density functional pseudopotential studies of molecular geometries, vibrations, and binding energies. The Journal of Chemical Physics, 98 (11). 8710-8717 doi:10.1063/1.464479
Lee, Chengteh, Fitzgerald, George, Yang, Weitao (1993) Nonlocal density functional calculations: Comparison of two implementation schemes. The Journal of Chemical Physics, 98 (4). 2971-2974 doi:10.1063/1.464125
Feyereisen, Martin, Fitzgerald, George, Komornicki, Andrew (1993) Use of approximate integrals in ab initio theory. An application in MP2 energy calculations. Chemical Physics Letters, 208. 359-363 doi:10.1016/0009-2614(93)87156-w
Jo/rgensen, Poul, Simons, Jack (1983) Ab initio analytical molecular gradients and Hessians. The Journal of Chemical Physics, 79 (1) 334-357 doi:10.1063/1.445528
Jasien, Paul G., Fitzgerald, George (1990) Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs. The Journal of Chemical Physics, 93 (4). 2554-2560 doi:10.1063/1.458894
Lee, Chengteh, Chen, Han, Fitzgerald, George (1994) Structures of the water hexamer using density functional methods. The Journal of Chemical Physics, 101 (5). 4472-4473 doi:10.1063/1.467434
Sokolov, Alexander Yu., Wilke, Jeremiah J., Simmonett, Andrew C., Schaefer, Henry F. (2012) Analytic gradients for density cumulant functional theory: The DCFT-06 model. The Journal of Chemical Physics, 137 (5). 54105pp. doi:10.1063/1.4739423
Fitzgerald, George, Andzelm, Jan (1991) Chemical applications of density functional theory: comparison to experiment, Hartree-Fock, and perturbation theory. The Journal of Physical Chemistry, 95 (26). 10531-10534 doi:10.1021/j100179a003
Sosa, Carlos, Lee, Chengteh, Fitzgerald, George, Eades, Robert A. (1993) Chemical applications of density functional theory: Fβˆ’3 anion dissociation (Fβˆ’3 β†’ F2 + Fβˆ’). Chemical Physics Letters, 211. 265-271 doi:10.1016/0009-2614(93)85196-u
Salter, E.A., Trucks, Gary W., Fitzgerald, George, Bartlett, Rodney J. (1987) Theory and application of MBPT(3) gradients: The density approach. Chemical Physics Letters, 141. 61-70 doi:10.1016/0009-2614(87)80093-3
Versluis, Louis, Ziegler, Tom (1988) The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration. The Journal of Chemical Physics, 88 (1). 322-328 doi:10.1063/1.454603
 
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