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GAMESS capabilities (Electron Correlation Energy (DFT, Valence Bond…
GAMESS capabilities
- Electron Correlation Energy
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Coupled-cluster(CC), or Equation of Motion CC (EOM-CC)
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- Calculates semi-empirical MNDO, AM1, or PM3 models using RHF, UHF, ROHF, or GVB wavefunctions.
MNDO, or Modified Neglect of Diatomic Overlap
Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.
PM3, or Parametric Method 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.
- Calculates RHF, UHF, ROHF, GVB, or MCSCF self- consistent field molecular wavefunctions.
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- Computes excited state energies, wavefunctions, and transition dipole moments at various levels: a. SCF (e.g. ROHF or MCSCF) b. CIS (RHF plus single excitations) c. much more general CI functions d. time dependent DFT (or TDHF) e. Equation of Motion-Coupled Cluster with gradients for SCF, CIS, TD-DFT and GUGA CI.
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- Calculates analytic energy gradients for any of the SCF wavefunctions, DFT or TD-DFT, closed or open shell MP2, or closed shell reference CI.
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- Finds conical intersections between surfaces of the same spin and space symmetry, at CIS, TDDFT, or MCSCF levels. MCSCF-level non-adiabatic coupling matrix elements (NACME) between these states may be found.
- Models solvent effects by discrete particles a. effective fragment potentials (EFP) or by various continuum models b. polarizable continuum model (PCM) c. solvation model density (SMD), a reparameterization of PCM d. surface and simulation of volume polarization for electrostatics (SS(V)PE) e. conductor-like screening model (COSMO) f. self-consistent reaction field (SCRF) It is possible to make a layer model consisting of QM atoms, surrounded by EFP particles, embedded in PCM.
- Searches for saddle points (transition states) on the potential energy surface.
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- Traces gradient extremal curves, which may lead from one stationary point such as a minimum to another, which might be a saddle point.
- Evaluates the static linear polarizability and the first and second order hyperpolarizabilities for all wavefunctions, by applying finite electric fields.
- When combined with the plug-in XMVB program, performs valence bond calculations. Please contact Professor Wei Wu of Xiamen University for more information: http://ctc.xmu.edu.cn/xmvb/index.html.
- Models the formation of aperiodic polymers with the Elongation Method.
- Obtains anharmonic vibrational frequencies and intensities (fundamentals or overtones).
- Obtains localized orbitals by the Foster-Boys, Edmiston-Ruedenberg, or Pipek-Mezey methods, with optional SCF or MP2 energy analysis of the LMOs.
- Evaluates relativistic effects, including a. scalar corrections, via the local unitary transformation version of infinite order two component theory. Gradients are available. b. spin-orbit coupling matrix elements and the resulting spin-mixed wavefunctions.
- When combined with the plug-in NBO program, performs Natural Bond Orbital analyses. This program is available at http://www.chem.wisc.edu/~nbo6, for a modest license fee.
13 . Searches for the minimum energy crossing point between two intersecting potential energy surfaces, which have different spin or space symmetry.
- When combined with the plug-in NEO program (Nuclear Electron Orbitals), performs quantum mechanics computations of nuclear structure. NEO's code is included with GAMESS source distributions, see the directory ~/gamess/qmnuc.
- Follows the dynamic reaction coordinate, a classical mechanics trajectory on the potential energy surface. This is also known as "direct dynamics".
- Perform QM/MM style HF, DFT, GVB, MCSCF, MP2 and TDDFT calculations, using the integrated QuanPol program.
- Traces the intrinsic reaction path from the saddle point towards products, or back to reactants.
- Performs all-electron calculations based on the Fragment Molecular Orbital (FMO) method.
7.Computes the energy hessian, and thus normal modes, vibrational frequencies, and IR intensities. Raman activities are a follow-up option.
- Calculates the following molecular properties: a. dipole, quadrupole, and octupole moments b. electrostatic potential c. electric field and electric field gradients d. electron density and spin density e. Mulliken and Lowdin population analysis f. virial theorem and energy components g. Stone's distributed multipole analysis
- Optimizes molecular geometries using the energy gradient, using internal or Cartesian coordinates.
- Evaluates both the static and frequency dependent polarizabilities for various non-linear optical processes, by analytic means, for RHF wavefunctions. Nuclear derivatives of the polarizabilities lead to analytic Raman and hyperRaman spectra, also for RHF. Imaginary frequency dependent polarizabilities can also be obtained, again for RHF only.