1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization
Rent:
Rent this article for
USD
10.1063/1.3523573
/content/aip/journal/jcp/134/4/10.1063/1.3523573
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3523573

Figures

Image of FIG. 1.
FIG. 1.

Torsional energy surfaces for the ground and first biexcited states for the rigid rotation of the molecule.

Image of FIG. 2.
FIG. 2.

Depicts the geometry and labeling of atoms of TMM system. The π-electronic configuration of TMM (has three adjacent -hybridized radical center) of the lowest singlet state.

Tables

Generic image for table
Table I.

State energies (a.u.) of the ground and first excited singlet states of P4 model with RHF orbitals. Excitation energies , in milihartree) of sr-MRCCSD along with other theoretical results for the P4 model system. The entries in parentheses indicate the results corresponding to the SA-CASSCF orbitals.

Generic image for table
Table II.

State energies (a.u.) of the ground and first excited singlet states of H4 model. Excitation energies , in milihartree) of sr-MRCCSD along with other theoretical results for the H4 model system. The entries in parentheses indicate the results corresponding to the SA-CASSCF orbitals.

Generic image for table
Table III.

State energies (a.u.) of the ground and first excited singlet states of model for RHF orbitals. Excitation energies , in milihartree) of sr-MRCCSD along with other theoretical results for the H8 model system. The entries in parentheses indicate the same results with SA-CASSCF orbitals.

Generic image for table
Table IV.

Results of equilibrium geometries for the ground state of 1,2-diimine molecule (), using the methods described in the text. Bond lengths and bond angles, are given in angstroms ) and degrees (○), respectively.

Generic image for table
Table V.

Barrier height (kcal/mol) with respect to trans-. Entries within the parentheses correspond to values using state average CASSCF. Other results are from Ref. 78.

Generic image for table
Table VI.

Optimal geometries of the rectangular cyclobutadiene using CAS(2,2) and STO-3G basis Ref. 42. Bond lengths and bond angles are given in angstroms (Å) and degrees (○), respectively.

Generic image for table
Table VII.

Results of equilibrium geometries for the ground state of O3 molecule, using the methods described in the text. Bond lengths () and bond angles (∡ O-O-O) are given in angstroms (Å) and degree (○), respectively.

Generic image for table
Table VIII.

Calculated energy (a.u.) using RHF and CASCF orbitals for the ground state of  at equilibrium geometry. Entries within the parenthesis describe the values corresponding to the SA-CASSCF orbitals. For geometry, see the text.

Generic image for table
Table IX.

Results of equilibrium geometries for the ground state of planar ethylene molecule, using the methods described in the text. Bond lengths (R) and bond angles ( <) are given in Angstroms (Å) and degrees (○), respectively.

Generic image for table
Table X.

Results of equilibrium geometries for the first excited state (closed shell singlet, ) of CH2 system. Bond lengths and bond angles are given in angstroms (Å) and degrees (○), respectively.

Generic image for table
Table XI.

Calculated energy (a.u.) using RHF orbitals for the and next singlet excited, states of at equilibrium geometry. The DZP basis set has been used, see the text for details. Energies are given in a.u. Values within the parenthesis describe the results corresponding to the SA-CASSCF orbitals.

Generic image for table
Table XII.

Excitation energy of the state with respect to the Δ, in milihartree at equilibrium geometry for planar structure of . Values within the parenthesis describe the results corresponding to the SA-CASSCF orbitals.

Generic image for table
Table XIII.

Selected structural parameters of the 1 A 1 state of trimethelynemethane (TMM) calculated using the sr-MRCCSD gradient method. Bond lengths and bond angles are given in angstroms (Å) and degrees (○), respectively. The entries (obtained by our MRCC calculations) within parentheses corresponding to the values with cc-pVDZ basis set.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/4/10.1063/1.3523573
2011-01-25
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3523573
10.1063/1.3523573
SEARCH_EXPAND_ITEM