Gaussian 03M은 Mac OS X 환경하에서 운영되는 Gaussian 03 입니다.
권장 최소 시스템 요구사양
Processor: Macintosh G3 or G4 Processor
Operating
System: Mac OS X
Memory (RAM): 256 MB (512 MB recommended)
Disk: 200 MB (G03M
storage); and 500 MB or more (scratch space)
Other: CD-ROM drive; Mouse
Gaussian 03M Features
This illustration shows GaussViewM at the top of the desktop. You can also see Gaussian 03M running in the Process Listing window.
Gaussian 03M can be used to model many properties:
- Energies using a wide variety of methods, including Hartree-Fock, Density Functional Theory, MP2, Coupled Cluster, and high accuracy methods like G3, CBS-QB3 and W1U.
- Geometries of equilibrium structures and transition states (optimized in redundant internal coordinates for speed), including QST2 transition structure searching.
- Vibrational spectra, including IR, non-resonant and pre-resonance Raman intensities, anharmonic vibrational analysis and vibration-rotation coupling.
- Magnetic properties, including NMR chem-ical shifts and spin-spin coupling constants.
- Spectra of chiral molecules: optical rotations, VCD and ROA.
- G tensors and other contributions to hyperfine spectra.
Gaussian 03M can study compounds and reactions under a wide range of conditions:
- In the gas phase and in solution.
- In the solid state, using the Periodic Boundary Conditions facility.
- Excited states can be studied with several methods: CASSCF and RASSCF, Time Dependent DFT and
SAC-CI.
- The Atom Centered Density Matrix Propagation (ADMP) method can be used to perform molecular dynamics simulations in order to study reaction paths and product state distributions.
