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Mar 2, 2011 - GaussView 5 includes many new features designed to make working. View per-atom labels for element, serial number, NMR shielding (when.

Contents • • • • • • • • • Gaussian Gaussian is a widely-used computational quantum-chemistry program. It does electronic-structure calculations and standard quantum chemical calculations. Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Specific to Gaussian are high-accuracy energy methods (G2, CBS). It can be used to obtain electronic properties, molecular geometries, vibrational frequencies, orbitals, reaction profiles, and much more. For a more complete list see this. GaussView: Graphical User Interface for Gaussian GaussView establishes an interactive visual environment to import or build the molecular structures that interest you; set up, launch, monitor and control Gaussian calculations,; and, retrieve and view the results, all without ever leaving the application.

Provide tutorials and detailed documentation to access the full capabilities of the interface. Guidance to use GaussView 5 in an interactive session with Gaussian appears below. GaussView 6 is now available for use with Gaussian 16. Important Notes • Due to licensing restrictions, you must make a specific request to hpc-support@case.edu to be able to use Gaussian. • Don't copy checkpoint files from other users. You may run into ownership and file permission issues • Match the number of processor (ppn) to the value for the field '%NProcShared' in the input file • You may get out-of-memory error & may need to change the value of%mem in your input file • For better visualization experience, please use X2Go (). G09.profile Running Gaussian on the cluster Running Gaussian 16 Gaussian 16 is now available on the cluster.

T he Gaussian 16 release notes at include a tab that specifically deals with changes from G09. Gaussian also refers users to for instructional materials associated with a textbook making use of Gaussian 16. The g16 executable is available in three versions, which feature support for extended instruction sets appropriate for sse-, avx- and avx2-enabled cpus. There are therefore three separate modules installed for Gaussian 16. Use 'module spider gaussian' to list the appropriate module names. The table indicates the nodes on Rider that support each version: Module Name Instruction Set Runs in this node range g16-sse sse comp001t - comp252t g16-avx avx comp145t - comp252t g16-avx2 avx2 comp194t - comp252t note: Redcat module names are slightly different, i.e. 16-sse, 16-avx, 16-avx2.

Troubleshooting (Input file has been included): i. City car driving. You may encounter 'out-of-memory error' like the one below or similar errors as explained in [2]: ========================================================================== Out-of-memory error in routine RdGeom-1 (IEnd= 7750001 MxCore= 6291456) Use%Mem=8MW to provide the minimum amount of memory required to complete this step.

Error termination via Lnk1e in /usr/local/gaussian/g09/l101.exe at Mon Jul 26 14. Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 ===========================================================================. ============================================================================ Error termination request processed by link 9999. Error termination via Lnk1e in /usr/local/gaussian/g09/l9999.exe at Tue Jul 27 08. ============================================================================= Solution: I replaced gdiis with gediis in the input file following the troubleshoot document [2] =============================================== # opt=(calcfc,gediis) freq=raman hf/6-31g(d) geom=connectivity =============================================== iii. Now, you may encounter convergence problem as shown: ============================================================================== >>>>>>>>>> Convergence criterion not met.

SCF Done: E(RHF) = -277 A.U. After 129 cycles Convg = 0.3800D-05 -V/T = 1.9982 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/local/gaussian/g09/l502.