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Questions related from Roland Tóbiás
I would like to perform a geometry optimization for a weakly bound methane dimer structure with Gaussian 16. During this process, the Newton-Raphson step size should be controlled such that its...
10 July 2020 2,237 2 View
I would like to recalculate the Hessian matrix during a simple minimum search within the geometry optimization of Gaussian 09. However, the option 'recalcfc=N' does not work for me with the...
01 June 2020 9,329 1 View
I would like to decide whether a given internal coordinate (angle or dihedral angle) is totally symmetric, i.e., E(y1,y2,...,yi+delta,y[3N-5/6])=E(y1,y2,...,yi-delta,y[3N-5/6]) for any delta,...
15 January 2019 3,061 3 View
I have some questions about applying double resonance (IR-UV, UV-UV) spectroscopy developed by Zwier's group (J. Phys. Chem. A 110(12) 4133-4150 (2006)). If we excite the conformer $A$ with...
26 June 2017 4,727 1 View
I would like to get the attached pictures of n-butane and n-pentane which I created with an old version of Chemsketch, but with much better quality. I would like to get pictures of 300×300 pixel...
31 May 2017 9,733 5 View
I would like to determine the frequencies of the normal modes from the force constant matrix printed as "Force constant in Cartesian coordinates" in the Gaussian .log file. How to perform it? Are...
16 May 2017 6,058 3 View
I would like to get Force constant matrix calculated using iop(7/33=1) from the Gaussian .log file. I guess that they are placed into the last block, perhaps after the NImag=n data. Is it true? If...
15 May 2017 6,904 14 View
