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Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
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10.1063/1.3275806
/content/aip/journal/jcp/132/2/10.1063/1.3275806
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3275806

Figures

Image of FIG. 1.
FIG. 1.

Left: bis(-oxo). Right: -peroxo forms of .

Image of FIG. 2.
FIG. 2.

energies along the isomerization coordinate using basis set BS1. All energies (in ) are measured relative to that of the peroxo isomer. The isomerization coordinate linearly connects the bis(-oxo) and peroxo isomers. Geometries and CASPT2, CR-CC energies taken from Ref. 73. RASPT2 energies taken from Ref. 74.

Tables

Generic image for table
Table I.

Correlation energies of neutral polyenes as obtained from CCSD(T), DMRG-SCF, DMRG-CTSD, CASPT2, and MRACPF calculations using a 6-31G basis. Total energies of the uncorrelated restricted HF calculations are included. The multireference calculations employ full valence references corresponding to complete active spaces.

Generic image for table
Table II.

DMRG energies and energy differences for the bis(-oxo) and peroxo isomers in the BS1 basis set with various number of states .

Generic image for table
Table III.

energies along the isomerization coordinate using basis set BS1. All energies (in ) are measured relative to that of the peroxo isomer. The isomerization coordinate linearly connects the bis(-oxo) and peroxo isomers.

Generic image for table
Table IV.

energies along the isomerization coordinate using basis set BS2. All energies (in ) are measured relative to that of the peroxo isomer. The isomerization coordinate linearly connects the bis(-oxo) and peroxo isomers.

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/content/aip/journal/jcp/132/2/10.1063/1.3275806
2010-01-13
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3275806
10.1063/1.3275806
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