Read the Gaussian '09 manual entries for Molecule Specifications and the keywords: PBC and FMM. What not to do: If you want to put your computer system on its knees, try B3LYP with a diffuse basis set on your favorite 3D system, eg, diamond. Hi, I'm doing some experimental image analysis and need to use 2D Gaussian fit. In the form of 2D Gaussian fitting function, there are factors named as "xWidth" and "yWidth". I cannot find the meaning of these two factor and want to know the relation of these factors to the peak width of half height. GAUSSIAN 09 manuals. The user of GAUSSRATE should read those manuals first. The interface between POLYRATE and GAUSSIAN 09 is made by a series of FORTRAN subroutines included in the files hooks_gr.f and hooks_mdep.f, which are specialized versions of the routines in the hooks.f file in POLYRATE 2016 and by a C shell script for running GAUSSIAN 09. Gaussian Guide. Section 1. Optimization and Frequency Calculations. Technical Report (PDF Available) · September 2015 Empower Software Data Acquisition and Processing Theory Guide 34 Maple Street Milford, MA 01757 71500031209, Revision B If you wish to use Gaussian '09 for some reason, use module load gaussian/09_D.01-fasrc01 Both Gaussian '09 Rev D and Gaussian '16 include dispersion-corrected density functionals. For more information, see this page and click on "more" and "EmpiricalDispersion." Geometry in Gaussian Input Format Convert known geometry from different format babel -i -og03 .gjf babel -H Build molecule with builder software Molden, Maestro, Gaussview Don't run long calculations from Gaussview on cluster! Notation: replace with actual argument MetroPro Reference Guide OMP-0347K Zygo Corporation Laurel Brook Road P.O. Box 448 Middlefield, Connecticut 06455-0448 Many of Zygo Corporation's manuals are available in Adobe Acrobat Reader format (PDF) for on-screen viewing. PDF manuals are available The Ka