Abstract
Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.
Citation Formats
Brown, F B, Shavitt, I, and Shepard, R.
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis.
Netherlands: N. p.,
1984.
Web.
doi:10.1016/0009-2614(84)80042-1.
Brown, F B, Shavitt, I, & Shepard, R.
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis.
Netherlands.
https://doi.org/10.1016/0009-2614(84)80042-1
Brown, F B, Shavitt, I, and Shepard, R.
1984.
"Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis."
Netherlands.
https://doi.org/10.1016/0009-2614(84)80042-1.
@misc{etde_5954020,
title = {Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis}
author = {Brown, F B, Shavitt, I, and Shepard, R}
abstractNote = {Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.}
doi = {10.1016/0009-2614(84)80042-1}
journal = []
volume = {105:4}
journal type = {AC}
place = {Netherlands}
year = {1984}
month = {Mar}
}
title = {Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis}
author = {Brown, F B, Shavitt, I, and Shepard, R}
abstractNote = {Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.}
doi = {10.1016/0009-2614(84)80042-1}
journal = []
volume = {105:4}
journal type = {AC}
place = {Netherlands}
year = {1984}
month = {Mar}
}