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19 October 2021 7,829 1 View
Hi, i'm trying to execute a QM/MM simulation by ONIOM scheme using GFN2-XTB/Amber interface on Gaussian 16, but gave an error to do the frequency calculation. Another problem is to execute...
16 October 2021 466 1 View
Hi I'm trying to optimize the attached structure, which is a gas hydrate cage constructed from water molecules. unfortunately, I get this error or similar ones every time: Linear angle in...
12 October 2021 3,625 3 View
I am trying to optimise anthracene in D2h point group, but every time after the optimisation is complete it shows as a C1 point group. How to fix that? I want the molecule to be optimised at D2h...
04 October 2021 8,221 10 View
Hello, I'm Buşra. I try to calculate zwitterion forms of amino acids. But in the output file, I got "Surface Problems in SciFoc" error. I use wB97xD/6-311++G(d,p) and polarizable continuum model...
01 October 2021 814 3 View
The job has failed by generating this output file Executing Formchk => "C:\GAUSSIAN\formchk.exe" /3 "E:\M.Phil\Simulation and Thesis\Gas Phase\6-31G\BN@Gas\Optimisation\BN 24 631G.chk"...
24 September 2021 5,354 5 View
Good morning, I want to know how to calculate the BDE value of antioxydante by the logical Gaussian view?
21 September 2021 1,401 9 View
I am optimizing a molecule, benzenesulfonamide derivative, using the following route: "# opt b3lyp/6-31g geom=connectivity" Everything worked smoothly, however, I have an issue with the...
15 September 2021 3,922 9 View
I have the following fluorescence results data attached. Where the first column is the x-axis which corresponds to the energy (eV) of the wavelength and the second column is the counts/second...
15 September 2021 6,463 3 View
I want to model uniform donor type defects in the material throughout the bandgap in Silvaco. There are some examples for Gaussian and exponential defects in the Atlas manual, but I couldn't find...
15 September 2021 3,954 4 View
I want to optimize the twisted-pyramidalized and ethylidene-like structure of ethene using Density functional theory (DFT) in Gaussian09. I don,t know how to optimize this kind of structure using...
11 September 2021 5,537 4 View
I am trying to calculate the UV-Vis spectra for a molecule using ORCA 4.1.3. I am using def2-TZVP basis set for the calculation, with the ground-state spin and charge being singlet and zero...
10 September 2021 6,998 1 View
We calculated Hirshfeld charges at DFT/B3LYP level using Gaussian 09 software but will like to know if the program can generate Hirshfeld surface. Thanks.
09 September 2021 8,764 4 View
Dear friends, My research topic is "Dye degradation or colour removal using constructed wetland technology (a biological treatment system)". I am using a reactive azo dye (Reactive Yellow 145,...
09 September 2021 8,654 1 View
I would like to use Gaussian to calculate heats and free energies of solutions for organic compounds dissolved in phenyloctane using the SCRF(SMD) method. What properties do I need to have and...
06 September 2021 9,425 3 View
Hi.! I want to calculate EET to a molecule in vacumm and under an electric field in the x-axis of 0.05V.A-1. I have tried the following keywords: #p td=nstates=10 cam-b3lyp 6-31g** Charge...
01 September 2021 2,787 0 View
I have an AOM (ATM-801A2) with a deflection driver (DE-1101). I wanted to create a Gaussian pulse for an ECDL laser using this. The driver I have consist only a FM input option beside the RF...
23 August 2021 5,244 3 View
I have a real-time velocity measurement data set in a excel (.xlsx) file. I want to add the Gaussian noise signal with zero-mean in this real-time data to create two set of pseudo measurements....
18 August 2021 4,209 3 View
My route section: #p CASSCF(8,5)/6-311+G(2d,p) SCF=(MaxCycles=1000) opt=conical Error message: Operation on file out of range. FileIO: IOper= 1 IFilNo(1)= -2136 Len= 15 IPos=...
15 August 2021 4,485 2 View
Question for statisticians. I have process that obtains a specific property of a point in a two-dimensional space, if I calculated it in the whole plane it would give values as in the attached...
09 August 2021 1,054 3 View
Hi community! I am looking for air pollution models, functions, open source tools, etc. that simulates the dispersion of emissions with reasonable run times. So simplified dispersion or reduced...
02 August 2021 442 14 View
I have the following B level alerts in cif: Alert level B SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a rhombohedral cell Cell 8.1970 8.1970...
09 July 2021 6,361 0 View
I am using the Gaussian Mixture Model model and Gaussian Model to classify anomaly data. When I am using the raw dataset the f1score and accuracy are relatively less and when I translate (...
03 July 2021 5,949 2 View
I have studied the photodegradation of MO dye by using ZnO as a catalyst and then investigate its catalysis performance based on the degradation efficiency values. Is the degradation efficiency...
27 June 2021 1,561 7 View