The units of the step-sizes are controlled by the Units keyword and default to Angstroms and degrees.Ī relaxed PES scan (with geometry optimization at each point) is requested with the Opt keyword. All in all, a total of 12 energy evaluations will be performed. Similarly, 3 values for A1 (104.5, 105.5 and 106.5) will be used, and A2 will be held fixed at 120.0. Thus, four R1 values (1.41, 1.46, 1.51 and 1.56) will be done for each combination of other variables. This input causes variable R1 to be stepped 3 times by 0.05. The number of steps and step size for each variable are specified on the variable definition lines, following the variable’s initial value. The molecular structure must be defined using Z-matrix coordinates. A rigid PES scan is performed, which consists of single point energy evaluations over a rectangular grid involving selected internal coordinates. This calculation type keyword requests that a potential energy surface (PES) scan be done.
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