+++3:jacs,jcp спасибо!!!!

[molkee]

Уважаемые коллеги, надеюсь на вашу помощь:
1.JACS,110,Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
Peter Pulay, Geza Fogarasi, Frank Pang, James E. Boggs
pp 2550–2560
Publication Date: May 1979

DOI:

http://dx.doi.org/10.1021/ja00504a009

2.JACS,114,The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
pp 8191–8201
Publication Date: October 1992

DOI:

http://dx.doi.org/10.1021/ja00047a032

3.J. Chem. Phys. 105, 192 (1996) The generation and use of delocalized internal coordinates in geometry optimization
Jon Baker, Alain Kessi, and Bernard Delley

DOI:

http://dx.doi.org/10.1063/1.471864

Спасибо

[NGB]

1, 2

ja00504a009.pdf

ja00047a032.pdf

[SergSam]

3