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Questions related to Gaussian
I am optimizing a doublet species on Gaussian using ROm06L. The optimization converges quickly, but the frequency calculation seems to perform many SCF calculations, which I never observed with...
10 February 2020 2,354 2 View
GaussView is a molecular structure designer software to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces
09 February 2020 2,357 4 View
I have been trying to optimize a structure utilizing the ONIOM method of optimization with high level ground state MP2 6-31G d,p and low level ground state 3-21 settings. However, the optimized...
09 February 2020 2,742 2 View
I want to calculate the optimised structure for a diradical in the ground state using B3lyp, how would the input for it look like interns of the method like restrictEd or unrestricted, and the...
03 February 2020 386 3 View
Good day everyone, I have collected few numeric data from Gaussian output, but may I know the error value for Gaussian data? Is that standard or I should calculate it depend on my data?
31 January 2020 6,187 3 View
I measure pulses on some background and my measurment system has an analog band-pass filter. I usually still have to do extra band-pass filtering digitally afterwards in order to remove the...
30 January 2020 3,646 4 View
Consider wind speed for wind power and solar radiance for solar power. Is it possible to consider intermittency of mentioned sources using normally ( Gaussian ) distributed random numbers in which...
30 January 2020 5,896 3 View
I am using Gaussian for theoretical calculation and I have already use LANL2DZ and MHF28 successfully. I would like to know if you have any other basis set that you can suggest such that I can...
28 January 2020 8,584 5 View
I would like to run a CISD calculation (Gaussian 16) for the triplet excited state, starting from a HF reference determinant of a closed-shell structure. In a CIS calculation I can include the...
24 January 2020 8,370 3 View
I want to make a spectral correction curve of my light source to resemble the Gaussian spectrum. This literature said, ".. The dashed curve is a Gaussian fit with a center wavelength of 833 nm...
21 January 2020 9,155 2 View
I optimized the structure of methylene blue with b3lyp/6-31+g(d,p) but I am facing the error which is Convergence failure -- run terminated. Thanks.
08 January 2020 1,350 3 View
The sum of squared zero-mean Gaussian random variables with different variances can be modeled by a generalized Chi-square distribution. However, I am looking for the PDF of the sum of squared...
07 January 2020 2,198 6 View
I performed a series of tracer experiments in fulfillment of my thesis on a prototype reactor to determine its configuration. I am having great difficulty with properly fitting the concentration...
11 December 2019 4,733 3 View
I need to calculate BSSE. I got the following error message. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #HF/6-31G(D) COUNTERPOISE=2 ' Last...
06 December 2019 6,795 3 View
I simulated an optical system in both sequential and nonsequential modes. I used a Gaussian entrance beam for my system and then, compared the results of "Physical optics" in sequential mode and...
01 December 2019 740 6 View
curves' curvature is simply radius of osculating circle inverted. A surfaces' curvature varies with orientation of plane that cuts the surface into curve-but at two orientations, curvature...
21 November 2019 5,323 2 View
Linear functional analysis, linear algebra , linear ( Gaussian ) statistics and Markov processes are now very well developed. Does now is the time for application of linearization ( local problems...
11 November 2019 2,447 12 View
I want to show the interaction between two natural orbitals. For that, I want to visualize them together. Is that possible in chemcraft?
08 November 2019 4,538 2 View
Want to optimize and see energy for different multiplicity. Getting two types of error L510 and L702. i have attached the input and output file. Calculations are done in gaussian 9.
07 November 2019 2,333 2 View
I have carried out geometry optimizations and frequency calculations using Gaussian for a number of weak complexes. It has been found that different theories give significantly different minima....
31 October 2019 8,582 3 View
I want to do CASSCF calculations for transition metal dimers (eg. Mn2, Cr2, Cu2). Want to optimize and see the energy. Can anyone send me the input file for gaussian.
25 October 2019 6,209 1 View
As N increases, the peak of the output PDF moves to the right and the curve becomes more and more closer to Gaussian. The Rayleigh channel becomes a Gaussian one as N → ∞ .
17 October 2019 2,830 1 View
I have a question on how peak fluence is calculated. For a Gaussian circular beam, the peak fluence is the total pulse energy divided by πω2/2, where ω is the Gaussian beam radius. Now my question...
17 October 2019 3,855 4 View
Hello, I use Lumerical/FDTD Solutions. I can create the array of structures on a line. This array will work as a lens to focus when excited to Gaussian source. However, I want this lens array to...
17 October 2019 2,123 2 View