====== MO-S Functionality ====== \\ * ###The semiempirical molecular orbital methods MNDO, AM1, PM3, PM5, RM1, PDDG/MNDO, PDDG/PM3, ZINDO/S, CNDO/S, CNDO/S2, CNDO/S3, and CNDO/2 are available.### * ###Self-consistent field calculations using restricted Hartree-Fock (RHF), unrestricted Hartree-Fock (UHF), and restricted open-shell Hartree-Fock (ROHF) wavefunctions are available.### * ###Geometry optimization using Cartesian, internal, and delocalized internal coordinates is available for RHF, UHF, and ROHF wavefunctions with the MNDO, AM1, PM3, PM5, RM1, PDDG/MNDO, and PDDG/PM3 model Hamiltonians.### * ###Spectroscopic calculations with configuration interaction singles (CIS).### * ###Spectroscopic calculations with random phase approximation (RPA).### * ###Electron density and dipole moment in excited states available from CIS wave function.### * ###Spectroscopic calculations of an open-shell system with Restricted Open-shell Hartree-Fock/CIS method (ROCIS method).### * ###Frequency-dependent polarizability, α.### * ###First hyperpolarizability β for Static, Electro-optic Pockels effect, Second harmonic generation and Optical-rectification β.### * ###Second hyperpolarizability γ for Static, DC-electric field induced Kerr effect, DC-electric field induced second harmonics, Third harmonic generation, Degenerate four-wave mixing and DC-electric field induced optical rectification.### * ###Prediction of the following molecular properties in the presence of a solvent using the SCRF calculation by means of the Onsager model:### * ###Electronic spectrum using the CIS/RPA wave function.### * ###Electron density and dipole moment in excited states using the CIS wave function.### * ###Frequency-dependent polarizability, α, first hyperpolarizability, β, and second hyperpolarizability, γ, using the CIS wave function.### * ###Analytic, Pariser-Parr, Nishimoto-Mataga, Nishimoto-Mataga-Weiss, Ohno, Ohno-Klopman, and DasGupta-Huzinaga formulas for evaluation of the two-center electron repulsion integrals are available for ZINDO/S, CNDO/S, CNDO/S2, and CNDO/S3.### * ###DIIS (direct inversion in the iterative subspace) and level-shift method for improving the SCF convergence.### * ###Rational function optimization (RFO) and Geometry DIIS (GDIIS) method for improving the convergence of geometry optimization.### * ###Approximate Hessian (with respect to delocalized internal coordinates) for improving the convergence of geometry optimization.### * ###Automatic calculation of the cavity radius for a solute.### * ###Automatic input system of dielectric constant and refractive index by specifying a solvent name.### * ###Rotational constants and angles between principal axes of inertia and dipole/transition moments.### * ###Coordinate input format from the Gaussian Symbolic Z-matrix and the MOPAC Internal Coordinates.### \\ ###MO-S is also distributed as a computational module in [[::chemistry_materials_life_science/products/scigress_explorer|Scigress Explorer]].### \\