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A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

โœ Scribed by Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi; Timothy J. Lee

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
819 KB
Volume
219
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS( D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS (D) is a secondorder perturbation expansion of the coupled-cluster excited state method, restricted to single and double substitutions, in a series in which CIS is zeroth order, and the first-order correction vanishes. CIS(D) excitation energies are size consistent and the calculational complexity scales with the fifth power of molecular size, akin to second-order Meller-Plesset theory for the ground state. Calculations on singlet excited states of ethylene, formaldehyde, acetaldehyde, butadiene and benzene show that CIS( D) is a uniform improvement over CIS. CIS (D) appears to be a promising method for examining excited states of large molecules, where more accurate methods are not feasible.

๐Ÿ“œ SIMILAR VOLUMES

A perturbative correction to restricted
A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals
โœ Martin Head-Gordon; David Maurice; Manabu Oumi ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 568 KB

A perturbative correction, termed RCIS (D), to restricted open shell single excitation configuration interaction (ROCIS) is formulated and implemented for excited states of radicals. RCIS(D) gives spin-pure energies (but not wavefunctions), is size-consistent, and has computational complexity scalin

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Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec