Related references
Note: Only part of the references are listed.Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method
Takeshi Nagata et al.
CHEMICAL PHYSICS LETTERS (2010)
Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application
Masato Kobayashi et al.
CHEMICAL PHYSICS LETTERS (2010)
Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method
Tsuguki Touma et al.
CHEMICAL PHYSICS LETTERS (2010)
Molecular tailoring approach for exploring structures, energetics and properties of clusters
Shridhar R. Gadre et al.
JOURNAL OF CHEMICAL SCIENCES (2010)
Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method
Takeshi Nagata et al.
CHEMICAL PHYSICS LETTERS (2009)
Structural and Interaction Analysis of Helical Heparin Oligosaccharides With the Fragment Molecular Orbital Method
Toshihiko Sawada et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited: Assessment and Improvement of Self-Consistent Field Convergence
Tomoko Akama et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory
Masato Kobayashi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fragment Molecular Orbital Method-Based Molecular Dynamics (FMO-MD) as a Simulator for Chemical Reactions in Explicit Solvation
Yuto Komeiji et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Implementation of Divide-and-Conquer (DC) Electronic Structure Code to GAMESS Program Package
Masato Kobayashi et al.
JOURNAL OF COMPUTER CHEMISTRY-JAPAN (2009)
A note on the Pulay force at finite electronic temperatures
Anders M. N. Niklasson
JOURNAL OF CHEMICAL PHYSICS (2008)
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
How does an SN2 reaction take place in solution?: Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion
Makoto Sato et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
Tomoko Akama et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
The fragment molecular orbital method for geometry optimizations of polypeptides and proteins
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?
Tomoko Akama et al.
MOLECULAR PHYSICS (2007)
Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
V. Ganesh et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Implementation of Surjan's density matrix formulae for calculating second-order Moller-Plesset energy
M Kobayashi et al.
CHEMICAL PHYSICS LETTERS (2006)
The MP2 energy as a functional of the Hartree-Fock density matrix
PR Surján
CHEMICAL PHYSICS LETTERS (2005)
Energy density analysis of cluster size dependence of surface-molecule interactions:: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface
H Nakai et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Fragment molecular orbital method: application to molecular dynamics simulation, 'ab initio FMO-MD'
Y Komeiji et al.
CHEMICAL PHYSICS LETTERS (2003)
Energy density analysis with Kohn-Sham orbitals
H Nakai
CHEMICAL PHYSICS LETTERS (2002)
Fragment molecular orbital method: analytical energy gradients
K Kitaura et al.
CHEMICAL PHYSICS LETTERS (2001)
Share Paper
