If it is not applicable on gaussian then what is process to use it
No way to do that in Gaussian 16 code.
You should visit https://flgroup.emorychem.science/software/ webpage if you really need the xp-pcm methodology.
I recently came across an anatomy text by Carl Moller that was published in 1915 but it is in German or Dutch neither of which I can understand. I would like to know if there is an English...
10 August 2024 4,347 1 View
For Example, Company A & B merged with Company C , so during the pre merger period there are 3 company so how to do its pre merger analysis with post merger company? (either its 1 to 1 or 3 to 1)
31 July 2024 2,503 3 View
I need to know the approximate size of my target protein for Negative-stain EM. I have an alpha-fold predicted structure of the protein. I do not see any turtorial on internet for estimating the...
21 July 2024 5,732 3 View
I am writing a paper as a part of my course. I am new in London and was wondering that what publications should look upto?
21 July 2024 3,538 1 View
I am working on carbonic anhydrase immobilization into MOFs. I am facing problems with low enzyme loading.. The other issue is that when using p-NPA activity test to detect the activity of the...
20 July 2024 1,440 3 View
Hi all, I am trying to use mixed effect model to analyze my data, which including a baseline measurement for my exposure (A), and repeated measurements for the outcome (B). I do have some...
17 July 2024 8,682 3 View
i need to know the required time
15 July 2024 4,796 2 View
I forgot to autozero during the run (Size exclusion chromatography.) and later i realised i forgot to do that and the baseline was not zero but below zero (and in some cases it above zero). I...
15 July 2024 5,551 6 View
I was using Superose6 10/300 Gl column for purification of my target protein. the sample consists of various oligomeric state and i would like to identify the approximate elution volume where my...
15 July 2024 5,157 2 View
e.g. moment one: square in its normal state moment two: square after cutting large trees and replacing them with dwarf trees.
12 July 2024 8,258 5 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View
I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...
01 July 2024 4,192 3 View
how to rectify that error and also I need some clarification regarding how to put scan in gaussian software
26 June 2024 735 2 View
what is the keyword to add omegaB97X functional in gaussian input file?
20 June 2024 7,158 3 View