To improve the accuracy of the fragment molecular orbital method (FMO), we introduce a
new fragmentation scheme based on using frozen orbitals to describe fractioned bonds. By …

Answering the need to facilitate quantum-chemical calculations of systems with thousands of
atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) …

We extend the effective fragment molecular orbital method (EFMO) into treating fragments
connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional …

The hybrid orbital operator is crucial in the fragment molecular orbital (FMO) method for the
fragmentation across covalent bonds, however, its gradients have not been properly …

The fragment molecular orbital (FMO)-linear combination of molecular orbitals (LCMO)
method incorporates as an efficient post-process calculation of one-electron orbitals of the …

The fragment molecular orbital (FMO) method, which aimed to calculate large molecules
such as proteins, was proposed in a previous work. The method divides a molecule into …

The fragment molecular orbital (FMO) method is a fast quantum‐mechanical method that
divides systems into pieces of fragments and performs ab initio calculations. The system …

The four-body corrected fragment molecular orbital (FMO4) method was implemented at the
second-order Møller–Plesset perturbation (MP2) level. A series of accuracy tests relative to …

Following the brief review of the modern fragment-based methods and other approaches to
perform quantum-mechanical calculations of large systems, the theoretical development of …

As electronic structure theory advances and computer performance improves, ab initio
quantum mechanical (QM) calculations have steadily increased their usefulness for studying …