6 Questions 10 Answers 0 Followers
Questions related from Roland Tóbiás
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,...
01 January 2019 9,711 4 View
I would like to know whether the normal mode of vibration of the reactant should be deleted when calculating $\Delta ZPE$ and $\delta G_{\text{corr}}(T)$, where $\Delta ZPE$ is the zero-point...
05 May 2017 9,621 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...
05 May 2017 5,820 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...
05 May 2017 5,385 15 View
I would also like to ask how I can make a multi-job input, continuing IRC calculation with the optimization of the structure resulted by IRC. The input attached below doesn't work. Thank you for...
06 June 2016 7,908 3 View
Please, present a Gaussian 09 input of a QST2 calculation for the reaction C3H8->C3H7+H where H is removed from the second carbon atom. Thank you for your help!
05 May 2016 570 1 View
