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Questions related to Gaussian
I was doing the calculation of the excited state of the molecule in gaussian but each time after some intermediate geometries my link die. I am unable to get the excited state geometry of the...
17 January 2022 6,505 1 View
Do you know an article that contains the amount of Fermi nanoplate of boron nitride?Attach it.
15 January 2022 7,762 0 View
I am working on the application of Gaussian mixture model (having two variables) on monitoring the sludge profiles of a secondary settler of a waste water treatment plant such that the sludge...
13 January 2022 260 9 View
Gaussian 16 related question.
04 January 2022 7,840 6 View
I may recall that,possibly they are orthogonal with respect to a Gaussian.,What other weights,if any
04 January 2022 2,785 2 View
Why can't we delete questions here?
02 January 2022 3,253 4 View
i restarted an opt +Freq job with the keywords opt=restart, pop=nboread... but the output file do not contain any NBO section as it should ( i an need the natural population analysis) ! can i get...
27 December 2021 2,277 4 View
negative frequency value is approx -2.56 cm-1.
26 December 2021 10,207 6 View
Hello everyone: I want to ask if it is possible to do a PES of a molecule with a variable electric field, and if you know how to do it, could you please explain the procedure? So far, all I've...
23 December 2021 1,919 2 View
Basically, I have this protein: Solution structure of recombinant human interleukin-6 and I wanted to run an optimization on it and get thermodynamics, IR, NMR in a solvent. I believe due to the...
18 December 2021 3,003 1 View
Hello I am trying to follow Olson's theory of electron transfer (Ion-Ion Recombination Total Cross Sections-Atomic Species 1970) using Gaussian for ion pair of N+ & O-. However, the result of...
16 December 2021 3,778 2 View
I have a question concerning the update algorithms used for the Hessian during optimizations and transition state searches. In a paper by J.Baker (J.Comp.Chem 7, 385-395 (1986)) and some manuals...
15 December 2021 2,988 1 View
How to get FTIR spectrum from IR spectrum calculating using Gaussian code?
13 December 2021 6,715 5 View
Hello everyone. From Gaussian website, they mentioned "Gaussian 16 can use NVIDIA K40, K80, P100 (Rev. B.01) and V100 (Rev. C.01) GPUs under Linux. Can anybody help me defining the memory...
28 November 2021 5,655 3 View
Hello everyone. I want to optimize a molecule using DFT in Gaussian. It has both positive (N+) and negatively (O-) charged atoms. (The charged fragment is attached below for reference). Could...
26 November 2021 4,766 8 View
Dear All, I optimized an organic fluorophore in the ground state using Gaussian 16 program. After optimization, the maximum force, RMS force and RMS displacement were found to be converged....
24 November 2021 4,393 3 View
Hello there, I have completed dynamic 1H NMR experiments to study a reaction in DMSO. I have obtained my rates and rate constants for various temperatures and calculated the thermodynamic...
16 November 2021 4,557 3 View
To each Gaussian state of a continuous variable quantum system, we associate a discrete counterpart in each odd-dimensional Hilbert space and investigate the continuous-discrete similitudes. For...
15 November 2021 10,082 9 View
Recently, I started to learning solving schrodinger equation numerically and I noticed that a lot of researchers implemented the [Gausssian expansion method](Gaussian expansion method for few-body...
10 November 2021 9,883 2 View
Let us assume that there are 4 gaussian mixtures that have been fitted on a dataset. Each of those four mixtures have their own mean and covariance matrices. Now, an a number of unknown samples...
10 November 2021 8,114 2 View
I am optimizing a molecule in solvents where I am getting the following error: "Inv3 failed in PCMMkU" I have searched for the error and got some solutions like using "surface=sas" and...
07 November 2021 6,093 3 View
Could I use R-Squared to check how the model fit my data? Is CLT adequate to prove using GMM?
02 November 2021 3,422 3 View
Hi, I scanned a dihedral potential in gaussian and found that energy was not smooth. It decreased suddenly after a high energy point. It probably due to that gaussian used coordinates from last...
22 October 2021 8,607 2 View
I want to know what specific keywords should be used with TD-DFT/B3LYP/6311g to get the uv-vis spectrum, along with the associated transition dipole moment, and molecular electronic charge...
21 October 2021 7,916 4 View