Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

The Journal of Chemical Physics
Konrad H MartiMarkus Reiher

Abstract

The accurate first-principles calculation of relative energies of transition metal complexes and clusters is still one of the great challenges for quantum chemistry. Dense lying electronic states and near degeneracies make accurate predictions difficult, and multireference methods with large active spaces are required. Often density functional theory calculations are employed for feasibility reasons, but their actual accuracy for a given system is usually difficult to assess (also because accurate ab initio reference data are lacking). In this work we study the performance of the density matrix renormalization group algorithm for the prediction of relative energies of transition metal complexes and clusters of different spin and molecular structure. In particular, the focus is on the relative energetical order of electronic states of different spin for mononuclear complexes and on the relative energy of different isomers of dinuclear oxo-bridged copper clusters.

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Citations

Jul 25, 2013·Nature Chemistry·Yuki KurashigeTakeshi Yanai
Apr 3, 2012·The Journal of Chemical Physics·Sandeep Sharma, Garnet Kin-Lic Chan
Mar 3, 2012·The Journal of Chemical Physics·Takeshi Yanai, Toru Shiozaki
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Jan 26, 2010·The Journal of Chemical Physics·Eric NeuscammanGarnet Kin-Lic Chan
Apr 5, 2014·The Journal of Chemical Physics·Francesco A Evangelista
Jan 12, 2011·Annual Review of Physical Chemistry·Garnet Kin-Lic Chan, Sandeep Sharma
Jan 24, 2015·The Journal of Chemical Physics·Roberto Olivares-AmayaGarnet Kin-Lic Chan
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Sep 23, 2014·Nature Chemistry·Sandeep SharmaGarnet Kin-Lic Chan

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Methods Mentioned

BETA
chemical treatment

Software Mentioned

CASSCF
DMRG
CASPT2
YAeHMOP
MRCI
MOLPRO

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