Vibrational Energy Distribution Analysis (VEDA)

VEDA 4 (Windows)

author: Michał H. Jamróz, Warsaw

 Once results of the VEDA analysis are to be published, The reference should be cited as follows:

Michal. H. Jamroz, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004-2010

The VEDA computer program is optimizing the set of internal coordinates for elucidation of IR and Raman experimental/theoretical spectra. As a result, the theoretical normal modes are represented by internal coordinates giving users a more intuitive view of the molecular movements. Each of the internal coordinates is expressed as a superposition of several local modes of two, three, or four atoms connected by bonds for stretching, bending, or torsional and out-of-plane local modes, respectively.

The basis of calculations are the following:

 1. Obligatory:

• geometry of the structure (atom orientation) in cartesian coordinates,
• force-field (F matrix) in cartesian coordinates.

2. Desirable:

• calculated frequencies and atom displacement matrix (ADM)

VEDA 4 extracts automatically the necessary data from the Gaussian94/98/03 output files (.log and .fch)

The introductory file containing the set of internal coordinates (.dd2) is generated by VEDA, but the user can defined his own set as well.

VEDA 4 enables three ways to analyse the distribution of vibrational energy:

• Manual editing of the Base coordinates (with the help of Alternative coordinates),
• Mixing Modes procedure (optional),
• Optimization procedure.

 All this ways can be combined.

Download

VEDA4 program (Windows)

Examp_1 and Examp_2 contain files for exemplary molecules.

Some additional information can be find in veda_use.doc

If Veda not act because of lack of the MSVBVM50.DLL, put MSVBVM50.DLL file into your VEDA folder

Contact author: This e-mail address is being protected from spambots. You need JavaScript enabled to view it.