References in periodicals archive ?
To compute the theoretical Compton profiles of BaO and BaS, the LCAO method embodied in the CRYSTAL 06 code [18, 23] was employed.
To study HX-negative molecule system in photo-detachment process, we have to determineitswave functionsby Linear Combination of Atomic Orbitals (LCAO)of H- and X-.
The ab initio method involves a more fundamental approach to solving the Schrodinger equation than does the semiempirical method, although there are some assumptions implicit in such calculations (16), The basic approximation of ab initio calculation is that the total wave function is a single Slater determinant and the resultant expression of the molecular orbitals is a linear combination of atomic orbital basis functions (LCAO): in other word, ab initio calculation can be initiated once a basis for the LCAO is chosen.
Twenty-five LCAO members wrote to Centers for Medicare and Medicaid Services commissioner Mark McClellan expressing their opinions for developing rules for the drug program.
In 1978, AAHA and 19 other organizations founded the Leadership Council of Aging Organizations (LCAO).
was evaluated by a semiempirical LCAO molecular orbital method ...
The regional forums are co-sponsored with AARP, formerly the American Association of Retired Persons, and co-planned with the Leadership Council of Aging Organizations (LCAO), a coalition of more than 70 of the nation's leading aging organizations, including LSA.
with [c.sub.ai] being the LCAO coefficients and [S.sub.ab] the overlap matrix.
In the amorphous regions, when water molecules come into contact with cellulose chains, it produces a molecular orbital combination of the cellulose chains with those of water molecules according to the linear combination of atomic orbitals (LCAO) theory.
The tight-binding model (62) based upon the Linear Combination of Atomic Orbitals (LCAO) method provides an atomistic theory for nanostructures which is accurate and easy to implement (63).
The molecular wave function is constructed according to the LCAO (Linear Combination of Atomic Orbital) method in which molecular orbitals are obtained as a linear combination Slater-type atomic orbitals.
Acronyms browser ?
Full browser ?
- LCAC Control Ship
- LCAS MS
- LCAT deficiency