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Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method
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10.1063/1.3290203
/content/aip/journal/jcp/132/3/10.1063/1.3290203
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290203

Figures

Image of FIG. 1.
FIG. 1.

Labeling of molecular structure for the triplet states of benzene.

Image of FIG. 2.
FIG. 2.

Energy as a function of the distance along the reaction path in mass weighted Cartesian space. The path is along the direction of the largest magnitude of the downhill component of the imaginary normal mode.

Image of FIG. 3.
FIG. 3.

Structure of coplanar biphenyl molecule.

Image of FIG. 4.
FIG. 4.

The SCF , MP2 (×), DFT , and IVO-CASCI (◻) ground state energies of biphenyl molecules as a function of torsional angle.

Image of FIG. 5.
FIG. 5.

Geometrical structure of alanine dipeptide (structure I).

Image of FIG. 6.
FIG. 6.

Geometrical structure of alanine dipeptide (structure II).

Tables

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Table I.

Optimized and experimental geometries for the ground , first excited singlet , and triplet states of benzene from theories using the cc-pVDZ basis set. The bond angles and bond distances are given in degrees and angstrom, respectively.

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Table II.

Optimized triplet state geometries of benzene. Bond distances, bond angle, energy with respect to ground state, and CPU time are in angstrom, degrees, kcal/mol, and seconds.

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Table III.

Comparison of calculated and experimental vibrational frequencies (in ) of ground and first excited singlet state of benzene. [Entries are the differences with respect to experiment (theory experiment).]

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Table IV.

Calculated harmonic vibrational frequencies (in ) for the first excited and states of benzene.

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Table V.

Calculated vibrational frequencies (in ) for the first excited triplet state of benzene at the saddle point and at the minima along the internal reaction coordinate (Fig. 2).

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Table VI.

Computed equilibrium geometry of biphenyl molecule from basis set calculations. The bond angles, bond distances, and energies are given in degrees, angstrom, and a.u., respectively.

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Table VII.

Calculated equilibrium geometry for the twisted biphenyl molecule from the pc-1 basis set (except for the CASSCF) calculation. The bond angles, bond distances, and energy are given in degrees, angstrom, and a.u., respectively.

Generic image for table
Table VIII.

Computed equilibrium geometry for the coplanar biphenyl molecule from basis set calculations. The bond angles, bond distances, and relative energy with respect to the twisted geometry are given in degrees, angstrom, and kJ/mol, respectively. The bond lengths and bond angles given here are the differences with respect to experiment.

Generic image for table
Table IX.

Computed equilibrium geometry for the coplanar biphenyl molecule from the pc-1 basis set (except for the CASSCF) calculation. Entries (for bond angles and bond lengths) are the differences with respect to experiment. The bond angles, bond distances, and energy are given in degrees, angstrom, and kJ/mol, respectively.

Generic image for table
Table XII.

Comparison of calculated and experimental harmonic vibrational frequencies (in ) for the first few modes of twisted biphenyl molecule.

Generic image for table
Table X.

Computed equilibrium geometry for the perpendicular biphenyl molecule from basis set calculations. The bond angles, bond distances, and (stabilization energy) energies are given in degrees, angstrom, and kJ/mol, respectively.

Generic image for table
Table XI.

Computed equilibrium geometry for the perpendicular biphenyl molecule from pc-1 basis set (except for CASSCF) calculations. The bond angles, bond distances, and energies are given in degrees, angstrom, and kJ/mol, respectively.

Generic image for table
Table XIII.

Some representative structural parameters for the ground state of alanine dipeptide determined with various theories using the DZP basis set. Bond lengths, bond angles, and relative stability are expressed in angstrom, degrees, and Kcal/mol, respectively.

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/content/aip/journal/jcp/132/3/10.1063/1.3290203
2010-01-20
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290203
10.1063/1.3290203
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