![]() ![]() Sometimes re-opt the final structure directly can solve this problem, Gaussian actually adds some linear bend automatically for atoms close to the line, but it doesn’t always work. Please be noted that, this method is not suitable when using opt=modredundant keyword. To achieve certain tasks it calls other smaller task specific programs, for instance to draw orbitals in needs a program called cubegen which is in the Gaussian directory. If the system is time-consuming, you can use opt=cartesian, after 2 or 3 optimization steps, save the optimized structure, redo the optimization with default opt method. Guassview is an optional graphical front end to the Gaussian computational chemistry program. If the system is not very time-consuming, this keyword can be used directly until the optimization converged. Mount Holyoke College Gaussian 09 and GaussView Tutorial 1. ![]() Using opt=cartesian: This method solves the problem completely in principle, but opt=cartesian increases the number of steps needed to optimize to the corresponding minima in most cases. selected will select all atoms within 5 bonds of all currently selected atoms. The internal coordinates have inherent limitations, and this problem may occur when several atoms line up exactly during the optimization process. The Atom Tags field lists the serial numbers of the atoms in each group. ![]() NTrRot= -1 NTRed= 798 NAtoms= 66 NSkip= 606 IsLin=F ![]()
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