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Application of improved virtual orbital based multireference methods to , LiF, and systems
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10.1063/1.3046454
/content/aip/journal/jcp/129/24/10.1063/1.3046454
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/24/10.1063/1.3046454

Figures

Image of FIG. 1.
FIG. 1.

The ground state PEC of obtained using the FCI, CCSD, CR-CC(2,3), IVO-MRMPPT, MRMPPT, and HF-MRMPPT (MRMPPT using the HF orbitals) methods with DZP basis set.

Image of FIG. 2.
FIG. 2.

Plot of (in a.u.) for the ground state of molecule as a function of N–N internuclear distance with DZP basis set.

Image of FIG. 3.
FIG. 3.

The IVO-MRMPPT, CCSD, CR-CC(2,3), and 8R-RMR-CCSD ground state energies (a.u.) of as a function of the N–N bond length with cc-pVTZ basis set.

Image of FIG. 4.
FIG. 4.

PECs with respect to Li–F bond length generated via IVO-MCQDPT, MCQDPT, and FCI methods for the ground and first excited singlet state of LiF molecule.

Image of FIG. 5.
FIG. 5.

Plot of (in a.u.) for the ground state of LiF molecule as a function of Li–F internuclear distance.

Image of FIG. 6.
FIG. 6.

Geometrical structure of cis- and trans-butadiene molecules.

Image of FIG. 7.
FIG. 7.

PECs (kcal/mol) with respect to the torsional angle generated via IVO-MCQDPT, CCSD, and CR-CC(2,3) methods for the ground state of butadiene molecule.

Tables

Generic image for table
Table I.

The ground state spectroscopic constants for and LiF using cc-pVTZ basis. Bond lengths and frequencies are given in and , respectively.

Generic image for table
Table II.

Comparison of selective ground state geometrical parameters of butadiene obtained from CASSCF, MP2, IVO-CASCI, and CCSD methods with basis. Bond lengths , bond angles , and relative energies are given in , degrees, and kcal/mol, respectively. Entrees within parentheses are energy differences calculated via IVO-MRMPPT procedure.

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/content/aip/journal/jcp/129/24/10.1063/1.3046454
2008-12-29
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/24/10.1063/1.3046454
10.1063/1.3046454
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