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Questions related to Gaussian
Hello every body I am using IRC command line to confirm my ts molecule which is obtained from Scan. my problem is that some of my irc files ran abnormally I mean when I open it with gauss view the...
14 December 2020 8,145 5 View
Hello, This questions pertains to comparing peaks from spectra of 2 or more different samples in a fair way through normalizing I know Origin normalizes based on the highest peak however if I...
13 December 2020 573 1 View
I performed an opt calculation on molecule A and got A_opt. I performed a freq calculation on A_opt and got A_opt_freq I performed a polar calculation on A_opt and got A_opt_polar. The A_opt_freq...
10 December 2020 1,382 1 View
I could not find a question related to my problem so I am asking in a new thread. If the question has been asked before please direct me to the concering thread. I have no experience in...
03 December 2020 1,660 5 View
I am a beginner to this particular side of the theoretical analysis of a molecule using Gaussian and GaussView. What do the isovalues mean? What physical significance do they hold? How does one...
01 December 2020 1,844 3 View
I am doing structural optimization of the slab TiO2 (110) - (4x2 supercell) using Gaussian 16 (with PBC appproach) but because the structure is too large (96 atoms/supercell) the input files I...
29 November 2020 4,279 3 View
Dear colleagues and ORCA users May I know which is the equivalent Ahlrichs def2 family basis set for the split valence basis set- 6-311++(d,p) implemented in ORCA4.2? Or else, is 6-311++(d,p)...
28 November 2020 5,002 4 View
I have got a problem with launching the Gaussian program after the installation of Gaussianview 5.0.9 software. When launching the application, it gives a warning message, ''failed to locate main...
27 November 2020 9,732 4 View
I try to form zero zinc nanoparticles, Due to Zinc is so reactive so its form a passive layer of Zinc oxide over Zinc particle .Now i want to know is zinc oxide it self work as a reductive medium...
18 November 2020 5,123 2 View
Dear colleagues, I would like to ask you for help. I have been trying to calculate the energy of a binuclear Cr(II) organometallic complex, where the Cr(II) atoms are connected via hydride...
09 November 2020 784 2 View
I am trying to do frequency calculation after optimization calculations using mixed basis set for lanthanides SDD and 6-311++G(d,p) for other atoms with %mem=2GB. The error shows: Not enough...
22 October 2020 9,734 3 View
I would like to ask what is the proper way to use this Gaussian composite method for high-accurate energy calculation? i read about this method but i don´t know how to apply it.i want to...
20 October 2020 4,763 3 View
I have 3 data sets and all three have 3 different prior information about the parameter 'theta'. Data 1(D1): Prior1(theta) = Gaussian(mean =1e-5,variance=0.5e-5) Data 2(D2): Prior2(theta) =...
07 October 2020 3,097 3 View
I am trying to do an opt+freq calculation with DFT using b3lyp/6-311g(2d,p) in order to calculate the HOMO/LUMO energies on the molecule shown below; a napthalene diimide (NDI) and two...
05 October 2020 870 4 View
Dears, what is the best way to add any kind of noise (not only Gaussian noise) to 2D signal (image) for a given SNR? Do you know a good code in Matlab?
01 October 2020 8,912 2 View
I optimized the structure of Pd Acetate Trimer using HF/STO-3G and the B3LYP/LANL2DZ without any solvent. The optimization was successful without any negative frequency. Then I added solvent...
29 September 2020 927 3 View
We analyse oligonucletide using Ion-pair reversed phase chromatography. The mobile phase A is composed of triethylamine (TEA), hexafluoroisopropanol (HFIP), water. And the mobile phase B is the...
28 September 2020 4,351 3 View
I would like to know if Gabedit uses the GaussView algorithm for plotting UV-Vis spectra from excited states calculations output files that is shown in https://gaussian.com/uvvisplot/, or if...
24 September 2020 9,562 3 View
I have performed a transition state calculation. I am successful in optimizing it in gaussian at 6-31G(d,p). i tried to optimize it at 6-31+G(d,p) but it failed. what do you suggest should be...
23 September 2020 8,257 4 View
I got cells from different donors (n=5 minimum; n=12 maximum) and then those cells were cultured under four different conditions (A, B, C, D). I want to compare if there is any difference between...
22 September 2020 8,979 2 View
Hi I was doing NBO calculation using GEN basis in gaussian. I got an error like Wanted an integer as input. Found a string as input. NI...
19 September 2020 7,516 2 View
I have a very big molecule and I want to optimize the molecule with two dihedral angles being optimized within a certain range. I am using opt=modredundant method in Gaussian 16, Revision...
17 September 2020 4,747 3 View
I was drawing one structure in Gaussian 09 and optimizing it by the PM6 method. But my link died after a few minutes. I have checked the Output Text file and it said "Delta-x Convergence NOT Met"....
16 September 2020 10,078 4 View
opt freq gaussian calculation is performed, I got normal termination , however, the structure has nottotaly converged. because I had no convergence in Maximum Displacement! how can I solve this...
07 September 2020 4,435 3 View