caa a22 4500 465818625 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900701xx s 000 0 eng 10.1007/BF01116550 doi (NATIONALLICENCE)springer-10.1007/BF01116550 The calculation of the dipole moments of NiH, TiO, and FeO [Elektronische Daten] [Charles Bauschlicher Jr., Stephen Langhoff, Andrew Komornicki] Summary: We explore several computational strategies for computing the dipole moment of theX 2Δ state of NiH, theX 3Δ state of TiO, and theX 5Δ state of FeO. The averaged coupled-pair functional (ACPF) method gives consistently the best agreement with experiment, but can become intractable, as rather large zeroth-order reference spaces can be required. At the ACPF level, unlike the multireference configuration-interaction (MRCI) level, the dipole moments determined as an expectation value and by finite-field methods are similar, and are insensitive to natural orbital iteration. Our best theoretical results for NiH are in excellent agreement with experiment, whereas our best dipole moments for TiO and FeO are both about 10%-15% larger than the recently measured values. Springer-Verlag, 1990 Ab initio calculations nationallicence Properties nationallicence Dipole moment nationallicence Correlation methods nationallicence Bauschlicher Jr. Charles NASA Ames Research Center, 94035, Moffett Field, CA, USA aut Langhoff Stephen NASA Ames Research Center, 94035, Moffett Field, CA, USA aut Komornicki Andrew Polyatomics Research Institute, 1101 San Antonio Rd., Suite 420, 94043, Mountain View, CA, USA aut Theoretica chimica acta Springer-Verlag 77/4(1990-07-01), 263-279 0040-5744 77:4<263 1990 77 214 https://doi.org/10.1007/BF01116550 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01116550 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bauschlicher Jr Charles NASA Ames Research Center, 94035, Moffett Field, CA, USA aut NATIONALLICENCE 700 1- Langhoff Stephen NASA Ames Research Center, 94035, Moffett Field, CA, USA aut NATIONALLICENCE 700 1- Komornicki Andrew Polyatomics Research Institute, 1101 San Antonio Rd., Suite 420, 94043, Mountain View, CA, USA aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/4(1990-07-01), 263-279 0040-5744 77:4<263 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer