Molecular Force Field Calculations on Large Computers

A program for molecular force field calculations (MOLVIB) has been implemented on a CRAY X-MP computer, in order to test its performance for large molecules. Convergence tests were also performed with large sets of molecules to study how variations in the initial force constants affect the final force field.

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Investigation of the molecular force field with the help of parameter representation of force constants

Journal of Molecular Structure ◽

10.1016/0022-2860(69)87025-0 ◽

1969 ◽

Vol 3 (4-5) ◽

pp. 283-292 ◽

Cited By ~ 9

Author(s):

F. Török ◽

P. Pulay

Keyword(s):

Force Field ◽

Force Constants ◽

Parameter Representation ◽

Molecular Force ◽

Molecular Force Field

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PREDICTION OF ROTAMERIC PREFERENCES IN 9-(1-METHOXYETHYL)TRIPTYCENE DERIVATIVES BY MOLECULAR FORCE FIELD CALCULATIONS

Chemistry Letters ◽

10.1246/cl.1984.665 ◽

1984 ◽

Vol 13 (5) ◽

pp. 665-668 ◽

Cited By ~ 5

Author(s):

Kazuhisa Abe ◽

Minoru Hirota ◽

Gaku Yamamoto ◽

Michnori Oki

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Molecular Force ◽

Molecular Force Field

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Regularizing algorithms for molecular force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(92)80022-a ◽

1992 ◽

Vol 272 ◽

pp. 13-33 ◽

Cited By ~ 8

Author(s):

I.V. Kochikov ◽

G.M. Kuramshina ◽

Yu.A. Pentin ◽

A.G. Yagola

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Regularizing Algorithms ◽

Molecular Force ◽

Molecular Force Field

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Chapter 11. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization

Inverse Problems of Vibrational Spectroscopy ◽

10.1515/9783110943269.259 ◽

2014 ◽

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Constraints on the values of force constants for molecular force field models based on ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09506-3 ◽

1997 ◽

Vol 410-411 ◽

pp. 457-461 ◽

Cited By ~ 1

Author(s):

G.M. Kuramshina ◽

F. Weinhold

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Force Constants ◽

Molecular Force ◽

Molecular Force Field

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ESTIMATION OF THE STEREOSELECTIVITY OF SOME REACTIONS ON ALKYL 1-PHENYLETHYL SULFIDES AND KETONES BY MOLECULAR FORCE FIELD CALCULATIONS

Chemistry Letters ◽

10.1246/cl.1982.777 ◽

1982 ◽

Vol 11 (6) ◽

pp. 777-780 ◽

Cited By ~ 3

Author(s):

Minoru Hirota ◽

Kazuhisa Abe ◽

Hiroshi Tashiro ◽

Motohiro Nishio

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Molecular Force ◽

Molecular Force Field

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Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov’s method of regularization

The Journal of Chemical Physics ◽

10.1063/1.466619 ◽

1994 ◽

Vol 100 (2) ◽

pp. 1414-1424 ◽

Cited By ~ 39

Author(s):

G. M. Kuramshina ◽

F. Weinhold ◽

I. V. Kochikov ◽

A. G. Yagola ◽

Yu. A. Pentin

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Investigation of the molecular force field with the help of parameter representation of force constants

Journal of Molecular Structure ◽

10.1016/0022-2860(69)80001-3 ◽

1969 ◽

Vol 3 (1-2) ◽

pp. 1-9 ◽

Cited By ~ 15

Author(s):

F. To¨ro¨k ◽

P. Pulay

Keyword(s):

Force Field ◽

Force Constants ◽

Parameter Representation ◽

Molecular Force ◽

Molecular Force Field

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Molecular force field calculations by the MINDO/3 method

Journal de Chimie Physique ◽

10.1051/jcp/1979760021 ◽

1979 ◽

Vol 76 ◽

pp. 21-25 ◽

Cited By ~ 2

Author(s):

Bernard Silvi

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Molecular Force ◽

Molecular Force Field

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Molecular Force Fields of Tungsten and Uranium Hexachlorides

Zeitschrift für Naturforschung A ◽

10.1515/zna-1972-0422 ◽

1972 ◽

Vol 27 (4) ◽

pp. 700-701 ◽

Cited By ~ 1

Author(s):

M.N. Avasthi ◽

M.L. Mehta

Keyword(s):

Force Field ◽

Force Fields ◽

Field Studies ◽

Force Constants ◽

Least Square ◽

Valence Force ◽

Valence Force Field ◽

Weighted Least Square ◽

Molecular Force ◽

Molecular Force Field

Abstract Molecular force field studies of tungsten and uranium hexa-chloride have been carried out using the Urey-Bradley force field (UBFF) and the orbital valence force field (OVFF). Weighted least square adjustment has been used to fit the observed frequencies. Comments are also made on the suit-ability of the force fields used. The trends in stretching force constants have been discussed.

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