Gaussian manual scan

Gaussian 03 Online Manual Last update: 6 October Scan. This calculation type keyword requests that a potential energy surface (PES) scan be done. A rigid PES scan is performed, which consists of single point energy evaluations over a rectangular grid involving selected internal coordinates. The molecular structure must be defined using Z-matrix coordinates. The scan starts in this case at degrees in order to avoid problems related to the linear arrangement of atoms and the higher symmetry of the reactant and product structures at a3= and degrees. For the same reason the scan only covers 17 steps (including the starting structure) and ends at a final value of a3= degrees. To request a PES in Gaussian one needs to specify the reaction variable(s) and their range for scan. Molecular structure at each point of the scan can be either kept rigid (a rigid PES scan which consists of single point energy evaluations) or be optimized (a relaxed PES scan with geometry optimization at each point which is requested with the Opt keyword).

List of Gaussian Keywords # ADMP; BD; BOMD; CacheSize; CASSCF; CBS Methods; CBSExtrapolate; CCD and CCSD; Charge; ChkBasis. Redundant. Build an automatic set of redundant internal coordinates such as bonds, angles, and dihedrals from the current Cartesian coordinates or Z-Matrix values, using the old algorithm available in Gaussian Perform the optimization using the Berny algorithm in these redundant internal coordinates. Popular Answers (1) When you use the Scan keyword directly, the scan is always rigid – in your case, the angles, dihedral, and HXe distance will be fixed to whatever your initial input file.

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