Tuesday, May 3, 2011
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
It can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can be exported to various formats, including animations.
- Gabedit can Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
- Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem and (partially) ADF calculation results, including the following
- Molecular orbitals.
- Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
- Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
- Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
- Animation of the normal modes corresponding to vibrational frequencies.
- Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
- Animation of contours, Animation of planes colorcoded.
- Gabedit can display UV-Vis, IR and Raman computed spectra.
- Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
- Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
- Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
- Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters).
Fibre-based picosecond lasers, which replace solid-state, free-beam laser set-ups – the result of the PULSAR (PUlsed Laser System with Adaptive Pulse PaRameters) research project – fulfil these requirements.
The system is adaptable to different settings, not least because the laser oscillator and amplifier are separate. Also, depending on the material and the process requirements, the repetition frequency and average output are easy to change – making rapid optimisation feasible.
In this system, a laser diode with a wavelength of 1,03µm and a pulse length of 40ps serves as the pulse source. Pulse repetition rate is flexible between 50kHz and 40Mhz. Using a three-step amplifier, the pulse can be amplified from several 10µW to an average output of 14W – meaning that, at a repetition rate of 1MHz, pulse energy is 14µJ.
Meanwhile, the fibre system shows good beam quality, and is resistant to production problems, such as dust contamination, temperature fluctuation and vibration. It is also smaller and less expensive than conventional solid-state lasers.