Universität zu Köln
Institut für Theoretische Chemie
Greinstraße 4
50939 Köln
Germany
0221/4706893
0221/4706896
m.dolg@uni-koeln.de
www:
Homepage
PROJECTS
Hartree-Fock-Wigner correlation model and
wavefunction-based correlation treatment
for large and periodic systems
PRINCIPAL INVESTIGATOR
|
Prof. Dr.
Michael Dolg Universität zu Köln Institut für Theoretische Chemie Greinstraße 4 |
TOGETHER WITH
 |
Dr.
Michael Hanrath Universität zu Köln Institut für Theoretische Chemie Greinstraße 4 |
PROJECT RESEARCH ASSISTANT
 |
Dr.
Joachim Friedrich Universität zu Köln Institut für Theoretische Chemie Greinstraße 4 |
ABSTRACT
The main goal of the project during the last financing period of the SPP 1145
is to establish the so-called incremental scheme for the evaluation of
correlation energies of large and periodic systems as a useful computational
tool, which is competitive to other local correlation approaches. Starting from
the fully automatized and parallelized evaluation of correlation energy
increments up to any order coded in C++, which is currently interfaced to
standard correlation codes such as DALTON and MOLPRO, we plan to
generate our own coupled cluster code in C++ which is especially suited for
incremental calculations and uses information from the higher order
correlation energies to obtain the lower order ones at a reduced cost (or vice
versa). Besides achieving the increase of efficiency in the evaluation of
correlation energies we want to explore further the possibility to evaluate
other properties within the incremental scheme, e.g., dipole moments,
polarizabilities. Finally, since we obtained relatively stable results and
smooth potential energy surfaces near equilibrium geometries, we plan to
extend the incremental calculations to energy gradients.