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Modeling Molecule

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Organic Molecule Chemical Structure, 2D, SMILES, File import, 3D modeling, Benzene, Isooctane, Fluorene, Caffeine, Uric acid - -
Dimer Benzene, Sandwich, Parallel, T-shaped - -
Metal Complex Ferrocene, Zn(saloph), [Ru(bpy)3]2+ - -

Modeling Crystal

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Unit Cell Anatase TiO2, Space Group, Supercell - -
Slab Model Rutile TiO2, Miller indices - -
Adsorption Model Pt, CO, ontop, fcc, hcp, bridge - -

MOPAC

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Basic Propylene, Ionization potential (IP), Structure optimization, Molecular orbital (MO), IR spectrum, Zero point energy (ZPE), AM1 - -

CNDO/S

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Basic Indigo, UV-Vis spectrum, Structure Optimization - -

GAMESS

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Basic Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT - -

Gaussian

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Basic Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT, NMR - -

NWChem

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Basic Propylene, Structure optimization, Molecular orbital (MO), Electrostatic potential, IR/Raman spectrum, Zero point energy (ZPE), Free energy, UV-Vis spectrum, B3LYP/6-31G*, TDDFT, NMR - -

LAMMPS

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Basic Tetrahydrofuran (THF), Liquid, Minimize, NVT, NPT, Potential energy, Temperature, Pressure, Density, GAFF, AM1-BCC, Radial distribution function (RDF), Mean square displacement (MSD), Diffusion coeficient, Specific heat, Compressibility, Animation - -

Gromacs

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Basic Tetrahydrofuran (THF), Liquid, Minimize, NVT, NPT, Potential energy, Temperature, Pressure, Density, GAFF, AM1-BCC, Radial distribution function (RDF), Mean square displacement (MSD), Diffusion coeficient, Specific heat, Compressibility, Animation - -

Quantum ESPRESSO

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Basic Silicon, Density of states (DOS), Projected density of states (PDOS), Band structure, Charge density, Self consistent calculation, DFT, PBE, Ultrasoft PP - -

FDMNES

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XANES spectra Copper, DFT, XANES - -

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