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I have made some experimental calculation in acetonitrile water mixture solvent. Now, I want to calculate optimization, frequency, NMR, UV , NBO charge and excited state properties theoretically...
05 March 2016 6,147 7 View
opensource software
05 March 2016 7,173 4 View
Hello everyone! A typical application of electron density difference plots is in the interpretation of electronic transitions. So I am trying to understand electron density difference between...
04 March 2016 7,455 5 View
Where does this value come from? Computational chemistry or experimental evidence?
03 March 2016 6,572 3 View
How to calculate the contribution (%) of the electronic transitions from a theoretical UV-Vis spectrum computed by TD-DFT method using NwChem, ECCE?
03 March 2016 6,025 3 View
Hello everyone, I am trying to perform IRCs for calculations that involve ECP. As per usual, I performed my transition state optimization and frequency calculations, and the structures had 1...
02 March 2016 9,287 5 View
Does anyone know how to calculate projected local density of state(PLDOS) in GPAW(https://wiki.fysik.dtu.dk/gpaw/) or any other open source package. What I need is spherical harmonics projected...
29 February 2016 480 5 View
Hello All Can anyone help me with the simple tutorial(other than the common one available on the web) to construct a residue topology file for bimolecular interaction (Vander waal) in CHARMM....
25 February 2016 2,206 12 View
I want to know how to perform a population analysis using GAMESS for TDDFT calculations , Thank You,
25 February 2016 5,041 7 View
I created a ZnO nanocluster in GaussView using PBC conditions by imorting CIF file but I am unable to find out the size? Secondly, I converted the input file in .dat format so that it could be run...
24 February 2016 3,418 2 View
I have no clue what is doing this. I am running DFT/B3LYP/GenECP, with 6-31G** for the main group elements and SDD for the Ru. I tried it before with LanL2DZ for Ru but this same thing happened,...
19 February 2016 6,140 3 View
I am currently trying the determine the dipole moment of a specific bond in a molecule. The bond is part of an alkyl chain coming off of a substituted benzene ring. I have been able to calculate...
17 February 2016 412 5 View
I am using relaxed structures for the initial and final configurations. My structure optimization takes quite a long time. It takes almost a month in a 16 processor system. Please provide some...
16 February 2016 1,964 2 View
The relation between conductivity and concentration is a straight line, there is no break point so I can't use it. I would like to use differential method but I don't know how to calculate first...
13 February 2016 4,840 3 View
Hello, dear friends. I have encountered serious convergence problems in the process of finding right TSs. I first conducted the calculation with maxstep=20, then decreased the step to 10,...
04 February 2016 4,320 3 View
The scheme of reaction is like M-H2O + Im ------> M-Im + H2O where M = metal complex, Im = imidazole
03 February 2016 1,767 3 View
how can I make calculations of activation energy of a polymer by TGA analysis I do not have the NETZSCH ThermoKinetics software ¿can I make this calculation without employed this software?
02 February 2016 6,389 4 View
I wanted to study the effect of solvent concentration in some properties of molecule?
01 February 2016 8,672 4 View
Dear All, while running the frequency calculation for the system with 2 Pd atoms and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM...
01 February 2016 7,214 8 View
Computational Chemistry
01 February 2016 4,190 1 View
What factors determine the 100% conversion during synthesis of nanoparticles?
30 January 2016 7,577 2 View
I have a very long pathway to map using DFT. There are approximately 15 intermediates. I am using Gaussian to capture the reactants, intermediates, transitions states and the products. I have so...
28 January 2016 9,047 3 View
I want to know, How can i calculate the mixture of solvent in gaussian 09?. How will i specified the mixture of solvents in gaussiaan inputs? Please anyone can help.....Thanks in advance
27 January 2016 4,727 2 View
It is often necessary to know the parameters of Lennard-Jones (LJ) potential for various atoms. There may be database for LJ parameters. I am just curious to know how these parameters are obtained...
18 January 2016 9,768 11 View