dc.contributor.author |
Chaudhuri, R. K |
|
dc.contributor.author |
Freed, K. F |
|
dc.date.accessioned |
2008-09-09T11:06:27Z |
|
dc.date.available |
2008-09-09T11:06:27Z |
|
dc.date.issued |
2005-04 |
|
dc.identifier.citation |
Journal of Chemical Physics, Vol. 122, No. 15, pp. 154310 |
en |
dc.identifier.issn |
0021-9606 |
|
dc.identifier.uri |
http://hdl.handle.net/2248/3507 |
|
dc.description.abstract |
Calculations of the ground and excited state potential energy curves of C2 using the third-order effective valence Hamiltonian (H/Sup-3rd(v) ) method are benchmarked against full configuration interaction and other correlated single-reference perturbative and nonperturbative theories. The large nonparallelity errors (NPEs) exhibited even by state-of-art coupled cluster calculations through perturbative triples indicate a serious deficiency of these single-reference theories. The Hv method, on the other hand, produces a much reduced NPE, rendering it a viable approximate many-body method for accurately determining global ground and excited state potential energy curves/surfaces. |
en |
dc.language.iso |
en |
en |
dc.publisher |
American Institute of Physics |
en |
dc.relation.uri |
http://link.aip.org/link/?JCPSA6/122/154310/1 |
en |
dc.relation.uri |
http://dx.doi.org/10.1063/1.1879812 |
en |
dc.subject |
Ground States |
en |
dc.subject |
Excited States |
en |
dc.subject |
Potential Energy Surfaces |
en |
dc.subject |
Carbon |
en |
dc.subject |
Configuration Interactions |
en |
dc.subject |
Perturbation Theory |
en |
dc.subject |
Coupled Cluster Calculations |
en |
dc.title |
Generation of potential energy curves for the X-1Sigma (+) g, B-1 Delta (+) (g), and B' (1) states of C-2 using the effective valence shell Hamiltonian method |
en |
dc.type |
Article |
en |