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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 4,446 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 9,646 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 8,304 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 9,036 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 7,587 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 4,936 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 10,138 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 4,578 3 View
In case of running any large calculation, sometimes the job is interrupted due to power supply failure or many other reasons. Is there any way for restarting the job where it was stopped earlier?...
31 August 2020 9,735 2 View
When the single crystals of complex are not formed, how we can obtain cartesian coordinates for Gaussian calculations? We want to predict kind of interaction or coordination of manganese to amino...
19 August 2020 8,353 3 View
I have stimulated macrophages to become pro-inflammatory (M1) and anti-inflammatory (M2) and I have unstimulated control group that was treated with with vehicle, PBS (M0). I would like to compare...
17 August 2020 9,854 4 View
Dear all, I need some suggestions. I want to calculate the energy landscape (energy barrier) for 360-degree rotation of the phenanthrene group (phenanthrene-2,7-dicarboxylic acid) with respect to...
07 August 2020 5,180 1 View
In Gaussian program, I calculated formaldehyde using "opt+frq". In the results, I can see the bond length and so on, except bond angles. How can I see the bond angles in that program? Thank you...
31 July 2020 7,475 3 View
Hi everybody, I'm quite new in this kind of studies, my question is the following. I have a certain sample data set characterized by mean, standard deviation, standard deviation of the mean and...
31 July 2020 7,676 5 View
For interference limited communication systems where random interference affects the signal at receiver, the denominator of SINR becomes noise (Gaussian) plus interference (non-Gaussian). In such...
30 July 2020 9,443 1 View
Dear Readers, Suppose I have two transition metal complexes coordinated with some organic ligand, and I want to find out which metal centre is more electron-rich in the complexes, then what type...
28 July 2020 2,950 3 View
I want to compare the stability of molecules that have the same number of atoms. I optimized these structures and calculated their vibrational frequencies. Gaussian09 gives a Gaussian Calculation...
19 July 2020 5,496 5 View
Dear researchers I want to run a Gaussian MP2 job. I have defined 6 cores for calculations but after houres it declined to 2 cores with the following warning: Disk-based method using O(N**2)...
10 July 2020 2,092 3 View
I am running a relaxed PES scan of a bond dissociation with Gaussian. Is there anyway to test the stability of the wavefunction (and optimize the wfn) at each step of the geometry optimization? Or...
09 July 2020 9,840 1 View
Hellow All respectable members I would like to know that how to locate conical intersection using ES/TDDFT method in Gaussian 2016 software? what keywords will I use? If anybody help me by...
06 July 2020 4,919 0 View
I am looking for a recommendation for a free XPS fitting software which allows me to create my own peak shape. Most of the free known softwares limited our options with Gaussian, Lorentzian,...
30 June 2020 380 8 View
I am wanting to use the works of Bayesian Portfolio Selection in a Markov Switching Gaussian ... to attempt to construct portfolios that can better capture stylized facts of returns...
17 June 2020 1,573 0 View
Hi guys, I am trying to optimize two semiconducting CNT molecules by using Gaussian 16. My goal is to calculate interaction energy of the two CNTs. The total number of atoms in the system is ~...
11 June 2020 9,433 25 View
Hi, We do time resolved ARPES, which involves a mid-IR pump (6-20 um) and a UV probe (195 nm). I would like to confidently and quickly find t=0 and spatial overlap of these beams inside of a UHV...
08 June 2020 3,210 2 View