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Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot(More)
Bond order is an important concept for understanding the nature of a chemical bond. In this work, we propose a novel definition of bond order, called the Laplacian bond order (LBO), which is defined as a scaled integral of negative parts of the Laplacian of electron density in fuzzy overlap space. Many remarkable features of LBO are exemplified by numerous(More)
Quantitative analysis of molecular surface is a valuable technique for analyzing non-covalent interaction, studying molecular recognition mode, predicting reactive site and reactivity. An efficient way to realize the analysis was first proposed by Bulat et al. (J. Mol. Model., 16, 1679), in which Marching Tetrahedra (MT) approach commonly used in computer(More)
Electronic structure calculations on ions that use dielectric continuum theory to mimic solvent around the bare ionic solutes are often prone to make large errors in the hydration energies. It is found for cations that much of the error can be accounted for by a simple linear correlation with the maximum value found anywhere on the dielectric cavity surface(More)
Understanding the nature of noncovalent interactions between nonpolar small molecules is not only theoretically interesting but also important for practical purposes. The interaction mechanism of three prototype dimers (H₂)₂, (N₂)₂, and (H₂)(N₂) are investigated by state-of-the-art quantum chemistry calculations and energy decomposition analysis. It is(More)
  • Feiwu Chen
  • Journal of chemical theory and computation
  • 2009
A new single reference perturbation partition is proposed for restricted open-shell Hartree-Fock (ROHF) and complete active space self-consistent field (CASSCF) orbitals. It is a sum of one-particle operator which is implicitly defined. When the operator acts on a ROHF or CASSCF orbital, the resultant eigenvalue is the orbital's corresponding orbital energy(More)
A new multireference perturbation series is derived based on the Rayleigh-Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller-Plesset perturbation theory. It is demonstrated numerically that the present multireference second- and third-order energies are size extensive by two types(More)
A series of sticky superhydrophobicity surfaces with high water contact angle and high water adhesive force is facilely prepared via an all-solution-processed method based on polymerization-induced phase separation between liquid crystals (LCs) and epoxy resin, which produces layers of epoxy microspheres (EMSs) with nanofolds on the surface of a substrate.(More)
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