A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation Tập 10 Số 2 - Trang 325-340 - 1976
Kazuo Kitaura, Keiji Morokuma
AbstractA new method is proposed for the analysis of components of molecular interaction energy within the Hartree‐Fock approximation. The Hartree‐Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain blocks of this matrix are set to zero subject to specify boundary conditions ...... hiện toàn bộ
Approximate fourth‐order perturbation theory of the electron correlation energy Tập 14 Số 1 - Trang 91-100 - 1978
R. Krishnan, John A. Pople
AbstractAn approximate fourth‐order expression for the electron correlation energy in the Møller–Plesset perturbation scheme is proposed. It takes into account all the contributions to the fourthorder energy neglecting only those of the triple‐substituted determinants. It is size consistent and correct to fourth order for an assembly of isolated two‐electron system...... hiện toàn bộ
CRYSTAL14: A program for theab initioinvestigation of crystalline solids Tập 114 Số 19 - Trang 1287-1317 - 2014
Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D’Arco, Mariella Causa, Michel Rérat, Bernard Kirtman
The capabilities of the Crystal14program are presented, and the improvements made with respect to the previous Crystal09version discussed. Crystal14is anab initiocode that uses a Gaussian‐type basis set: both pseudopotential and all‐electron strategies are permitted; the latter is not much more expensive th...... hiện toàn bộ
Three‐dimensional numerical integration for electronic structure calculations Tập 33 Số 2 - Trang 87-113 - 1988
P. M. Boerrigter, G. te Velde, J. E. Baerends
AbstractTwo three‐dimensional numerical schemes are presented for molecular integrands such as matrix alements of one‐electron operators occuring in the Fock operator and expectation values of one‐electron operators describing molecular properties. The schemes are based on a judicious partitioning of space so that product‐Gauss integration rules can be used in each...... hiện toàn bộ
DFT and experimental studies of the structure and vibrational spectra of curcumin Tập 102 Số 6 - Trang 1069-1079 - 2005
T. Kolev, Evelina Velcheva, Bistra A. Stamboliyska, Michael Spiteller
AbstractThe potential energy surface of curcumin [1,7‐bis(4‐hydroxy‐3‐methoxyphenyl)‐1,6‐heptadiene‐3,5‐dione] was explored with the DFT correlation functional B3LYP method using 6‐311G* basis. The single‐point calculations were performed at levels up to B3LYP/6‐311++G**//B3LYP/6‐311G*. All isomers were located and relative energies determined. According to the cal...... hiện toàn bộ