|HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility and ease of use. Uniting 3D visualization and animation with quantum chemistry calculations, molecular mechanics and dynamics, HyperChem provides a researcher with more molecular modeling tools than any other Windows program. It includes all the components of structure, thermodynamics, spectra and kinetics. |
According to the most recent HyperChem manual, the package can do:
* molecular mechanics: AMBER, MM+,BIO+,OPLS;
* semi-empirical calculations: Extended Huckel, CNDO, INDO, MINDO3, MNDO, MNDO/d, AM1, PM3,RM1 ,ZINDO/1 ,ZINDO/S ,TNDO;
* SCF methods: Restricted, Unrestricted, and Restricted Open-shell Hartree-Fock;
* Moller-Plesset perturbation theory (MP2);
* built-in DFT methods: B3LYP and other Hybrid functionals, exchange functionals: PBE, MPW, PW91, Slater, correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95.
Types of calculations provided by the program are as follows.
Geometry optimization calculations employ energy minimization algorithms to locate stable structures.
Vibrational frequency calculations find the normal vibrational modes of an optimized structure. The vibrational spectrum can be displayed (with IR intensities) and the vibrational motions associated with specific transitions can be animated.
Electronic spectra with visual display of frequencies and intensities.
Transition state searching locates the metastable structures corresponding to transition states using either Eigenvector Following or Synchronous Transit methods. Molecular properties are then calculated.
Molecular dynamics simulations computer classical trajectories for molecular systems.
Calculate the equilibrium constant for any reaction and plot as a function of the temperature.
Calculate the rate constant for unimolecular and bimolecular reactions from the HyperChem (or other) structures obtained for the transition state and the reactant species. Plot the rate constant as a function of temperature.
Calculate heat capacities for molecules at temperature T from their translation, rotation, and vibration.
Ksenofontov A. А.