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Molecular applications of state-specific multireference perturbation theory to HF, , , , and molecules
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10.1063/1.2952666
/content/aip/journal/jcp/129/2/10.1063/1.2952666
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2952666

Figures

Image of FIG. 1.
FIG. 1.

PEC of the ground state of the HF molecule using CASSCF orbitals and DZ basis.

Image of FIG. 2.
FIG. 2.

Deviation of energies of the ground state of the HF molecule from the FCI values using DZ basis and CASSCF orbitals.

Image of FIG. 3.
FIG. 3.

Deviation of energies of the ground state of the HF molecule from the FCI values using DZ basis and RHF orbitals [ corresponding to CASCI is shifted by towards FCI].

Image of FIG. 4.
FIG. 4.

PEC of the ground state of the HF molecule using basis and CASSCF orbitals.

Image of FIG. 5.
FIG. 5.

PEC of the ground state of the HF molecule using basis and RHF orbitals.

Image of FIG. 6.
FIG. 6.

Deviation of energies of the ground state of the HF molecule from the FCI values using basis and CASSCF orbitals [ corresponding to CASSCF is shifted by towards FCI].

Image of FIG. 7.
FIG. 7.

Deviation of energies of the ground state of the HF molecule from the FCI values using basis and RHF orbitals.

Image of FIG. 8.
FIG. 8.

PEC of the ground state of the molecule using cc-pVDZ and cc-pVTZ basis sets.

Image of FIG. 9.
FIG. 9.

PEC of the ground state of the molecule.

Image of FIG. 10.
FIG. 10.

PEC of the lowest delta state of the molecule.

Image of FIG. 11.
FIG. 11.

PEC of the lowest singlet excited sigma state of the molecule.

Image of FIG. 12.
FIG. 12.

Deviation of energies of the , , and states of the molecule from the corresponding FCI values.

Image of FIG. 13.
FIG. 13.

PEC of the ground state of the molecule using cc-pVTZ basis.

Image of FIG. 14.
FIG. 14.

Deviation of the ground state energies of the molecule from the 8R-RMRCCSD values using cc-pVTZ basis.

Tables

Generic image for table
Table I.

Deviation ( in mH) of ground state energies of HF molecule from FCI values using RHF orbitals and DZ basis.

Generic image for table
Table II.

Deviation ( in mH) of ground state energies of HF molecule from FCI values using RHF orbitals (except CASPT2) and basis. [Basis: and the CCSD, CCSD(T), MP2, CASPT2, and FCI results have been taken from Refs. 34 and 35. CAS: for SS-MRPT(MP) and for CASPT2.]

Generic image for table
Table III.

Spectroscopic constants of the ground state of various molecules. Experiment: Ref. 28.

Generic image for table
Table IV.

Deviation ( in mH) of ground state energies (with respect to FCI) for the totally symmetric stretching modes of using 6-31G basis set. CCSD, CCSD(T), and FCI values have been taken from Ref. 17.

Generic image for table
Table V.

Deviation ( in mH) of ground state energies of from FCI values using DZP basis. MRCI, CASPT2, and FCI results have been taken from Ref. 53.

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/content/aip/journal/jcp/129/2/10.1063/1.2952666
2008-07-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2952666
10.1063/1.2952666
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