Hi, I am new to gaussian and was wondering how to use KMLYP and BHHLYP in the gaussian input file
The KMLYP functional is not known to me, the BHHLYP seems to be called BHandHLYP in the Gaussian. You can find all the details about DFT functionals implemented within the Gaussian there https://gaussian.com/dft/
Pig slurry is rich in major and minor nutrients. Is there any way to improve / Enrich its manure quality to be used in agriculture organically ? please share your knowledge.
09 August 2024 5,605 2 View
fiber powders will be used as a reinforcement.
23 June 2024 10,027 3 View
Why Spine gourd fruit become red while it is tender ? No attack of insect pest is recorded.
11 June 2024 8,771 0 View
One of the major objectives of Natural Farming is self-reliant farmer and promotion of traditional varieties so that the farmers can use their own seeds. But it is observed that most of the...
11 June 2024 5,696 0 View
I am working on Protein-DNA/RNA docking and using HADDOCK 2.4 server, but I couldn't understand the relation between HADDOCK score and binding enthalpy (if there is any). I want to find the...
09 June 2024 3,939 4 View
Globally what are the Research opportunities in stabilizing overburden dump slopes in opencast mining?
16 May 2024 5,334 1 View
I have estimated various river morphometric parameters using satellite data and DEM for a river basin. Changes in stream parameters such as sinuosity and channel shifts over a period of time was...
08 May 2024 653 0 View
#rhf/3-21g pop=nboread RHF/3-21G for formamide (H2NCHO) 0 1 H -1.908544 0.420906 0.000111 H -1.188060 -1.161135 0.000063 N -1.084526 ...
05 May 2024 4,500 2 View
I want to analyze alcoholic beverages using FTIR for SO2 content and other metabolites. Please guide me
15 April 2024 8,620 0 View
Options are a)40 b)80 c)20 d)60 Explain the answer.
09 April 2024 163 1 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 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 to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...
30 July 2024 3,229 2 View
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...
30 July 2024 1,607 1 View