TU Berlin

Theoretical Chemistry – Quantum ChemistryMAG-ReSpect program

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MAG-ReSpect program

The ReSpect code and its property module MAG have been developed together with the group of Vladimir and Olga Malkin at the Slovak Academy of Sciences in Bratislava. It incorporates our developments on magnetic resonance property calculationa, relativistic approaches and new density functionals. The property part MAG is available as binary code for Linux PCs for interested users. It includes interface routines to use molecular orbitals from other program packages like TURBOMOLE and Gaussian.

Reference: V. G. Malkin, O. L. Malkina, R. Reviakine, A. V. Arbuznikov, M. Kaupp, B. Schimmelpfennig, I. Malkin, M. Repiský, S. Komorovský, P. Hrobárik, E. Malkin, T. Helgaker, and K. Ruud, ReSpect program (current version 2.2).

mDKS-ReSpect program

mDKS-ReSpect stands for “matrix-Dirac-Kohn-Sham-ReSpect” and represents a novel code in the field of fully-relativistic four-component DFT calculations. The code is made very efficient by substantial efforts (mainly by M. Repiský and S. Komorovský) regarding analytical and numerical integrations. Due to the high efficiency, relatively large systems can be handled, which so far has led to a number of applications for NMR and EPR parameters of heavy-metal complexes. An important item in the computation magnetic response properties is the use of magnetic balance conditions regarding the small and large component.

Reference: M. Repiský, S. Komorovský, V. G. Malkin, O. L. Malkina, mDKS-ReSpect program.


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