10/3/2023 0 Comments Zmatrix windows 10![]() ![]() In the interest of wasting a few cycles, I ran a series of the same calculations with other post- Hartree-Fock methods to see how pervasive the issue with coordinate definitions might be. … error appears, the simple solution is to re-define your system. ![]() NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF. Molecular coordinates defined by variables in the z-matrix (obviously in z-matrix format) and "z-matrix" NOT called in the opt keyword… Normal termination of Gaussian 09 at Fri Apr 27 11:28:33 2012.Ĥ. #p scf=tight opt(tight,z-matrix) CCS(D)/aug-cc-pVTZ Molecular coordinates defined by variables in the z-matrix (obviously in z-matrix format) and "z-matrix" called in the opt keyword… Molecular coordinates defined in the z-matrix (obviously in z-matrix format) and "z-matrix" NOT called in the opt keyword…ģ. ![]() ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **Ģ. #p scf=tight opt(tight,z-matrix) MP4/aug-cc-pVTZ Molecular coordinates defined in the z-matrix (obviously in z-matrix format) and "z-matrix" called in the opt keyword… For those wondering why, z-matrices are the preferred format for performing SCAN or other automated trajectory calculations (an absolutely useless format, in my opinion, now that we have computers that can handle more than five atoms).ġ. The examples below, using water only, are just for ease-of-testing, which produce the following results based on the form of the input of the molecular coordinates. This post was instigated by Syracuse University Professor of Chemistry and well-known non-blogger Tim Korter concerning efforts to, I believe, generate proper Møller-Plesset Perturbation Theory Of The 4th Order ( MP4, and also testing coupled cluster CCSD(T) calculations) intermolecular potentials for improving terms for Grimme dispersion-corrected density functional theory (DFT) calculations with the Gaussian09 package (a program for which many people grumble about various issues but which is, by nearly all metrics, a fantastic set of quantum chemical programs). ![]()
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