Roland Tóbiás

5 Questions 9 Answers 0 Followers

Questions related from Roland Tóbiás

How to control the optimization step size in Gaussian?

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 2,202 2 View

How to check if an internal coordinate is totally symmetric with the help of the molecular structure?

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 3,032 3 View

Following conformational isomerization via double resonance spectroscopy

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 4,719 1 View

How to calculate the frequencies from the force constant matrix in Cartesian coordinates (Gaussian)?

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 6,044 3 View

How to extract force constants from the Gaussian .log file?

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 6,887 14 View