Fragment molecular orbital method with density functional theory and DIIS convergence acceleration
- 15 December 2003
- journal article
- research article
- Published by Elsevier in Chemical Physics Letters
- Vol. 382 (5-6) , 611-617
- https://doi.org/10.1016/j.cplett.2003.10.087
Abstract
No abstract availableKeywords
This publication has 20 references indexed in Scilit:
- Calculation of all-electron wavefunction of hemoprotein cytochrome c by density functional theoryChemical Physics Letters, 2001
- Block bond-order potential as a convergent moments-based methodPhysical Review B, 2000
- Fragment molecular orbital method: application to polypeptidesChemical Physics Letters, 2000
- Fragment molecular orbital method: an approximate computational method for large moleculesChemical Physics Letters, 1999
- Pair interaction molecular orbital method: an approximate computational method for molecular interactionsChemical Physics Letters, 1999
- Linear scaling electronic structure methodsReviews of Modern Physics, 1999
- Linear Scaling Density Functional Calculations with Gaussian OrbitalsThe Journal of Physical Chemistry A, 1999
- Ab Initio Geometry Determinations of Proteins. 1. CrambinThe Journal of Physical Chemistry A, 1998
- Linear scaling computation of the Fock matrixThe Journal of Chemical Physics, 1997
- A fragment multipole approach to long‐range Coulomb interactions in Hartree–Fock calculations on large systemsInternational Journal of Quantum Chemistry, 1992