Projects per year

### Abstract

Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the first-order derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lower-order derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.

Original language | English |
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Pages (from-to) | 444-452 |

Number of pages | 9 |

Journal | Journal of Chemical Theory and Computation |

Volume | 1 |

Issue number | 3 |

DOIs | |

Publication status | Published - 2 Apr 2005 |

## Fingerprint Dive into the research topics of 'TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives'. Together they form a unique fingerprint.

## Projects

- 1 Finished

## Development of the ISCF Center

CHAMPAGNE, B., VIGNERON, J., DERYCKE, I., FRIPIAT, J., Lambin, P., SCHIEVEKAMP, I., Vercauteren, D., Wautelet, F. & WOUTERS, J.

1/01/95 → 31/12/12

Project: Research

## Equipment

## High Performance Computing Technology Platform

Benoît Champagne (Manager)

Technological Platform High Performance ComputingFacility/equipment: Technological Platform

## Student Theses

## A vibrational Raman Optical Activity study of helical oligomers

Author: Liégeois, V., 2006Supervisor: Champagne, B. (Supervisor)

Student thesis: DEA types › DEA in Chemistry

## Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures

Author: Liégeois, V., 19 Jun 2008Supervisor: Thiry, P. (Jury), Verbiest, T. (External person) (Jury), Hug, W. (External person) (Jury), Ruud, K. (External person) (Jury), Su, B. L. (Jury) & Champagne, B. (Supervisor)

Student thesis: Doc types › Doctor of Sciences