Ab initio fragment orbital-based theory
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference8 articles.
1. Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms
2. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−
3. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition
4. A local projection method for the linear combination of atomic orbital implementation of density‐functional theory
5. Local Space Approximation Methods for Correlated Electronic Structure Calculations in Large Delocalized Systems that are Locally Perturbed
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1. Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach;The Journal of Chemical Physics;2012-02-28
2. Fragmentation Methods: A Route to Accurate Calculations on Large Systems;Chemical Reviews;2011-08-26
3. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO–LCMO approach;The Journal of Chemical Physics;2011-05-28
4. Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method;Chemical Physics Letters;2010-01
5. Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method;International Journal of Quantum Chemistry;2009
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