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Page, Michael, Saxe, Paul, Adams, George F., Lengsfield, Byron H. (1984) Multireference CI gradients and MCSCF second derivatives. The Journal of Chemical Physics, 81 (1) 434-439 doi:10.1063/1.447321

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Reference TypeJournal (article/letter/editorial)
TitleMultireference CI gradients and MCSCF second derivatives
JournalThe Journal of Chemical Physics
AuthorsPage, MichaelAuthor
Saxe, PaulAuthor
Adams, George F.Author
Lengsfield, Byron H.Author
Year1984 (July)Volume81
Issue1
PublisherAIP Publishing
DOIdoi:10.1063/1.447321Search in ResearchGate
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Mindat Ref. ID2149686Long-form Identifiermindat:1:5:2149686:2
GUID0
Full ReferencePage, Michael, Saxe, Paul, Adams, George F., Lengsfield, Byron H. (1984) Multireference CI gradients and MCSCF second derivatives. The Journal of Chemical Physics, 81 (1) 434-439 doi:10.1063/1.447321
Plain TextPage, Michael, Saxe, Paul, Adams, George F., Lengsfield, Byron H. (1984) Multireference CI gradients and MCSCF second derivatives. The Journal of Chemical Physics, 81 (1) 434-439 doi:10.1063/1.447321
In(1984, July) The Journal of Chemical Physics Vol. 81 (1) AIP Publishing

See Also

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Lengsfield, Byron H., Saxe, Paul, Yarkony, David R. (1984) On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I. The Journal of Chemical Physics, 81 (10) 4549-4553 doi:10.1063/1.447428
Lengsfield, Byron H., Liu, Bowen (1981) A second order MCSCF method for large CI expansions. The Journal of Chemical Physics, 75 (1) 478-480 doi:10.1063/1.441840
Lengsfield, Byron H. (1980) General second order MCSCF theory: A density matrix directed algorithm. The Journal of Chemical Physics, 73 (1) 382-390 doi:10.1063/1.439885
Pouilly, Brigitte, Lengsfield, Byron H., Yarkony, David R. (1984) On the Mg(3P)–He(1S) interaction using SA‐MCSCF/ICF‐CI wave functions. The Journal of Chemical Physics, 80 (10) 5089-5094 doi:10.1063/1.446580
Lengsfield, Byron H., Yarkony, David R. (1986) On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions using analytic derivative methods. III. Second derivative terms. The Journal of Chemical Physics, 84 (1). 348-353 doi:10.1063/1.450144
Lengsfield, B. H. (1982) General second‐order MCSCF theory for large CI expansions. The Journal of Chemical Physics, 77 (8) 4073-4083 doi:10.1063/1.444317
Saxe, Paul, Lengsfield, Byron H., Yarkony, David R. (1985) On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions. Chemical Physics Letters, 113. 159-164 doi:10.1016/0009-2614(85)80935-0
Bauschlicher, Charles W., Bagus, Paul S., Yarkony, David R., Lengsfield, Byron H. (1981) A hybrid method for improving MCSCF convergence. The Journal of Chemical Physics, 74 (7) 3965-3970 doi:10.1063/1.441575
Saxe, Paul, Yarkony, David R. (1987) On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions. IV. Second derivative terms using analytic gradient methods. The Journal of Chemical Physics, 86 (1). 321-328 doi:10.1063/1.452621
Mowrey, R. C., Page, M., Adams, G. F., Lengsfield, B. H. (1990) Ab initio multireference configuration interaction study of CH2NNO2. HONO elimination vs NN bond fragmentation. The Journal of Chemical Physics, 93 (3). 1857-1864 doi:10.1063/1.459063
Page, M., Saxe, P., Adams, G.F., Lengsfield, B.H. (1984) Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry. Chemical Physics Letters, 104. 587-590 doi:10.1016/0009-2614(84)80033-0
 
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