A method is presented for calculating the dipole moment directly using a variational non-Born-Oppenheimer wave function expanded in a basis set of floating, s-type explicitly correlated Gaussian (FSECG) basis functions. The method may be an excellent one for calculations of molecular properties in general.
|Original language||English (US)|
|Journal||Physical review letters|
|State||Published - Jan 21 2002|
ASJC Scopus subject areas
- Physics and Astronomy(all)