Download: AKIRA 3.0.0 - The Mode-Tracking Vibrational Spectroscopy Package

Alles Material Copyright © by Lehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, 2002 - 2003, und © by Lehrstuhl für Theoretische Chemie, Universität Bonn, 2003 - 2004 und © by Institut für Physikalische Chemie, Universität Jena, 2005

All material is Copyright © by Chair of Theoretical Chemistry, Friedrich-Alexander-University Erlangen-Nuremberg, 2002 - 2003, and © by Lehrstuhl für Theoretische Chemie, University of Bonn, 2003 - 2004 and © by Institut für Physikalische Chemie, Universität Jena, 2005

The standard quantum chemical calculation of vibrational spectra involves the calculation of the complete Hessian matrix, which becomes the more time-consuming the larger the molecule and/or the more elaborate the quantum chemical electronic structure method is. We have developed a conceptually new and efficient method (Mode-Tracking) for the exact calculation of only those normal modes, which are important for the physics and chemistry of the system, thus circumventing the calculation of the full Hessian matrix. Detailed studies on convergence characteristics of the Mode-Tracking principle for selectively targeting molecular properties (in particular, for calculating pre-selected molecular vibrations) have been carried out and shows the behavior of the algorithm with respect to

• numerical accuracy and stability,
• preconditioning,
• choice of the guess vibration(s),
• implicit restriction to a symmetry species,
• near degeneracy effects,
• intermolecular vibrations,
• convergence to the complete spectrum as the limiting case, and
• convergence to the lowest mode for the characterization of stationary points.

• very large molecules for which a complete calculation of the spectrum is not feasible,
• standard systems if only limited computer time is available so that a complete calculation cannot be carried out, and
• smaller systems in combination with highly accurate {\it ab initio} calculations.

	download program/document	related publications
J. Neugebauer, C. Herrmann, and Markus Reiher, AKIRA - a program for the purpose-driven calculation of pre-selected molecular vibrations; Version 3.0.0 The program package AKIRA has been developed to implement the Mode-Tracking idea. Selected vibrations (normal modes and wavenumbers) can be obtained using the harmonic approximation. The vibrational frequencies are determined using numerical differentiation of analytic gradients of the total electronic energy with respect to collective Cartesian nuclear coordinates. AKIRA requires single-point calculations with either DALTON or TURBOMOLE or ADF or GAUSSIAN, which can be performed using coarse-grained parallelization (PVM and MPI) with automatic load-balancing. Note that you need to possess an official licence for any of this quantum chemistry packages!! AKIRA does not intermingle with any of these programs but does only scan the output of them in order to extract all relevant raw data for the Mode-Tracking protocol. AKIRA will automatically start DALTON, TURBOMOLE, ADF, or GAUSSIAN single-point jobs on slave nodes (if no PC cluster is available it is possible to run AKIRA in a single-processor mode). For the easy set up and handling of the calculations you may start the set-up tool AKIRADEFINE. Normal modes may be tracked for any electronic structure method implemented in DALTON, TURBOMOLE, ADF, or GAUSSIAN for which analytic energy gradients are available. All binaries which can be selected for download in the right column have been compiled as statically linked stand-alone programs with g77! If you encounter any problems with the installation: install the SNF package first in order to make sure that the PVM or MPI libraries, resp., work properly! If SNF is running on your system, AKIRA also will!	UPDATE, June, 16, 2005 akira3.0.0_serial.tar.gz (2.8 mB) akira3.0.0_pvm-3.4.5.tar.gz (2.7 mB) akira3.0.0_mpich-1.2.6.tar.gz (3.1 mB) Skript for Starting Akira in a Queueing System Environment akirarun.pbs written by K. Ruud old versions (18.12.2004): akira.2.0.0_pvm-3.4.4-457_kernel2.4_suse9.0_xeon.tar.gz akira2.0.0a_pvm-3.4.4-128_kernel2.4_suse8.0_pentium4.tar.gz akira2.0.0a_pvm-3.4.4-251_kernel2.4_suse9.0_pentium3.tar.gz akira2.0.0a_pvm-3.4.4-457_kernel2.4_suse9.0_athlon.tar.gz akira2.0.0a_pvm-3.4.4-605_kernel2.6_suse9.1_xeon.tar.gz More binaries for other system configurations and for the MPI libraries will be up soon!	click here
AKIRA - program manual	PS PDF	click here