Feature List

The features of the STUDENT Edition are the same as those of the PROFESSIONAL Edition Economy.

Category	Function	FREE Edition	PROFESSIONAL Edition Economy	PROFESSIONAL Edition Premium or Elite
Semi-empirical quantum chemical calculations	MOPAC GUI (MOPAC6, 7 binary included) input file creation, execution output file reading structure optimization display molecular orbitals, electron density, IR spectrum MEP + IRC calculation (transition state search)	✔	✔	✔
	CNDO / S GUI (CNDO / S binary included) input file creation, execution output file reading UV-Vis spectra	✔	✔	✔
Quantum chemical calculations	GAMESS GUI input file creation, execution output file reading structure optimization animation molecular orbital, electron density, electrostatic potential charge, dipole moment IR, Raman, UV-Vis, NMR spectrum		✔	✔
	NWChem GUI (basic function) input file creation, execution output file reading structure optimization animation molecular orbital, electron density, electrostatic potential charge, dipole moment display IR, Raman, UV-Vis, NMR spectrum		✔	✔
	NWChem GUI (basic function other than) Nudged Elastic Band (NEB) calculated (transition state search)			✔
	Gaussian GUI input file creation, execution output file reading structure optimization animation molecular orbital, electron density, electrostatic potential charge, dipole moment IR, Raman, UV-Vis, NMR spectrum MEP + IRC calculation (transition state search)			✔
	SMASH GUI input file created		✔	✔
	Paired Interacting Orbital analysis function		✔	✔
	Symmetry of the molecular structure		✔	✔
	GAMESS input file creation with asymmetric elements and point cloud information		✔	✔
	Cube file reading		✔	✔
Molecular dynamics calculations	LAMMPS GUI (basic function) simple setting (preset) input file creation, reading file output trajectories in the execution output file reading Gromacs format, time variation of the various thermodynamic quantity radial distribution function, mean square displacement		✔	✔
	LAMMPS GUI (other than the basic functions) output file reading scattering function, dielectric constant, density distribution, free volume nonequilibrium calculation (decompression, compression, descending-heating, shear) thermal conductivity, automatic scaling of viscosity calculation temperature and density			✔
	Gromacs GUI (basic function) simple setting (preset) input file creation, read and executed output file reading trajectories, various thermodynamic quantity time change radial distribution function, the mean square displacement RMSD, rotation radius		✔	✔
	Gromacs GUI (other than the basic functions) output file reading vibrational spectra, scattering function, dielectric constant, density distribution, free volume Hildebrand solubility parameter, chi/DPD parameter, Ramachandran plot automatic scaling of temperature and density			✔
	Modylas GUI simple setting (preset) input file creation, execution output file read reading trajectories, various thermodynamic quantity time change		✔	✔
	Construction of amorphous (liquid) structure (Construction of additional / cell of solvent)		✔	✔
	AM1-BCC · Gasteiger charge allocation		✔	✔
	RESP charge allocation			✔
	Polymer builder (Homo random block polymer)		✔	✔
	Interface builder (Corresponding to the joining of the different lattice constants crystal)			✔
	Free energy calculations (energy display method, BAR method)			✔
	Averaging various thermodynamic quantity		✔	✔
	Time change histogram calculated of distance and angle between the selected atom			✔
	Dissipative particle dynamics (DPD) method			✔
Solid state physics calculation	Quantum ESPRESSO GUI (basic function) simple setting (preset) input file creation, execution substructure fixed structure optimization calculation Band, DOS calculations continuously performed output file read structure optimization animation electron density point charge, potential energy distribution, the work function band structure, DOS, PDOS, the Fermi surface IR, Raman spectrum, phonon band phonon DOS dielectric function Born-Oppenheimer MD results		✔	✔
	Quantum ESPRESSO GUI (other than the basic functions) Effective Screening Medium (ESM) method ESM-RISM method Car-Parrinello MD Nudged Elastic Band (NEB) method result display			✔
	OpenMX GUI simple setting (preset) input file creation, execution output file reading structure optimization animation electron density point charge band structure, DOS, PDOS, Fermi surface		✔	✔
	FDMNES GUI input file creation, execution output file reading XANES spectrum			✔
	BoltzTraP analysis function Seebeck coefficient, electrical conductivity, electron thermal conductivity power factor, dimensionless performance index			✔
	Phonopy analysis function			✔
	Creating a crystal structure		✔	✔
	Creating a super cell		✔	✔
	Creating a slab model (automatic-manual mode)		Manual mode only	✔
	The creation of nano-cluster			✔
	Conversion between conventional ⇔ primitive cell		✔	✔
	Automatic setting of the k-point path of the band diagram		✔	✔
Job management function	Automatic scheduling of local job	MOPAC only	✔	✔
	Remote job			✔
Modeling capabilities	Substitution of functional groups, the rotation of the substructure, generation aromatic ring	✔	✔	✔
	Automatic addition of a hydrogen atom, automatic generation bond	✔	✔	✔
	Conversion between the coordinates of the XYZ⇔Z-Matrix	✔	✔	✔
	Creating a molecular cluster · N monomer (partial copy, paste)	✔	✔	✔
	Simple structure optimization using a molecular force field (clean)	✔	✔	✔
	Conformational search using the Balloon	✔	✔	✔
	Input of molecular structure by SMILES	✔	✔	✔
	Changes in density relocation molecules considering periodic boundary		✔	✔
Presentation function	Three views display	✔	✔	✔
	3D printer output (OpenSCAD)	✔	✔	✔
	Creating a GIF animation, ray tracing (POV-Ray)	✔	✔	✔
	Display for patent application materials	✔	✔	✔
Molecular shape analysis function	Molecular surface area, volume, Tamagokatachido, aspect ratio, the calculation of the radius of gyration	✔	✔	✔
	Calculation of Sterimol parameters	✔	✔	✔
	Point group analysis (visualization of the detection and symmetry operations of the point group)	✔	✔	✔
Supported file format	PDB, MOL, SDF, XYZ, CAR, MOLDA, Biograph, P2N format	Read & save	Read & save	Read & save
	CIF, MOL2 format	Read only	Read & save	Read & save