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.
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
Rent:
Rent this article for
USD
10.1063/1.3231133
/content/aip/journal/jcp/131/11/10.1063/1.3231133
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/11/10.1063/1.3231133

Figures

Image of FIG. 1.
FIG. 1.

Energy differences against EOM-IP-CCSDT ionization energies for nitrogen in the CBS limit.

Image of FIG. 2.
FIG. 2.

Energy differences against EOM-IP-CCSDT ionization energies for carbon monoxide in the CBS limit.

Image of FIG. 3.
FIG. 3.

Energy differences against EOM-IP-CCSDT ionization energies for acetylene in the CBS limit.

Tables

Generic image for table
Table I.

Vertical ionization energies (eV) of methylene , cc-pVDZ.

Generic image for table
Table II.

Total energy (hartree) of the lowest state and the relative energy (eV) of state of at the equilibrium geometry of the anion, cc-pVDZ.

Generic image for table
Table III.

Vertical ionization energies (eV) of nitrogen.

Generic image for table
Table IV.

Vertical ionization energies (eV) of carbon monoxide.

Generic image for table
Table V.

Vertical ionization energies (eV) of acetylene.

Generic image for table
Table VI.

Total ground state energy (hartree) and vertical and adiabatic ionization energies (eV) of benzene.

Generic image for table
Table VII.

Vertical and adiabatic ionization energies (eV) of thymine.

Generic image for table
Table VIII.

Vertical and adiabatic ionization energies (eV) of adenine.

Generic image for table
Table IX.

-independent intermediates used in the and energy expressions.

Generic image for table
Table X.

H-intermediates used in the and energy expressions.

Loading

Article metrics loading...

/content/aip/journal/jcp/131/11/10.1063/1.3231133
2009-09-18
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/11/10.1063/1.3231133
10.1063/1.3231133
SEARCH_EXPAND_ITEM