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Questions related to Computational Chemistry
I need to run generalized simulations rather than ones for specific molecules.
11 November 2014 4,952 4 View
I am interested in measuring the geometric relaxation of the excited state with respect to ground state, so I want to calculate the total relaxation energy with respect to a vertical...
11 November 2014 2,618 2 View
I am working with discrete molecular compounds composed of several heavy metal atoms. When conducting ESI-MS I have observed fragmentation, but I do not want to spend too much time analyzing the...
11 November 2014 991 3 View
So I have the massive of data of composition multicomponent system. I would like to calculate liquid-liquid-liquid equilibria by rGibbs module in Aspen Plus. The list include more than 1000...
11 November 2014 6,756 1 View
I wonder, in several DFT packages, especially for the periodic boundary condition, we are always advised by the manual to use electronic temperature or smearing for bulk metal calculation. Why is...
11 November 2014 2,849 1 View
The input file on gamess (generated from Avogadro) let me choose the charge and multiplicity of a single molecule, so for a single anion or cation, it is okay and I can run any calculation. But...
11 November 2014 2,234 5 View
When I am giving rotational move or translational move to the C02 molecule. During this move one of the atom of CO2 goes out of the simulation box. How should I take care of these types of problems.
11 November 2014 6,834 8 View
I have a molecule which is antiseborrheic, as shown in PASS analysis. Please help me to find a target for doing molecular docking.
10 October 2014 6,006 5 View
Would anybody help me with suggesting a proper postdoc position in theoretical and computational chemistry (quantum or MD simulation or combined)?
10 October 2014 2,107 3 View
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10 October 2014 6,033 14 View
http://http://chem.ou.edu/faculty-openings
10 October 2014 9,532 1 View
I am interested in terms of the accuracy of Hartree Fock and DFT methods.
10 October 2014 8,547 3 View
I can't understand why the methods give such good results.
10 October 2014 2,719 6 View
Hi, I study phase transitions of nanoporous materials using LD calculations. I calculate the energy and other properties for a system with a few unit cells (1-5, 10 nm). I found a local disorder...
10 October 2014 1,217 2 View
I'm computationally working on ruthenium azopyridine complexes, with GaussView and Gaussian 03. unfortunately, all calculation end up with metallic bonds broken although I do use...
10 October 2014 8,835 5 View
I wish to model the thermal degradation of some imidazolate metal organic complexes. By going through the literature, I found by calculating bond dissociation enthalpy we could model the thermal...
10 October 2014 5,795 1 View
I am looking for a way int PyMol to find a general expression on the surface residues of a 3D structure. It should be very similar to FindSeq.py script (url attached), only in the crystal structure.
10 October 2014 9,842 2 View
I am interested in calculating excimer emission from exciton coupling between two monomers using Gaussian. Does it mean I just input two monomers with a defined intermolecular distance and then...
22 September 2014 5,032 3 View
I'm trying to use IOp(3/107=0400100000,3/108=0400100000) with wb97 functional in gaussian 09, but I get error termination every time. nThT2=3 NYI in PrismS.Error termination via Lnk1e in...
09 September 2014 8,317 4 View
I have been performing numerous gs/ts optimizations on an ensemble of small (n=15 +/- 5) compounds, and I was interested in trying to map out all the possible conformations of the ground state one...
09 September 2014 3,058 4 View
I'm conducting my undergraduate research work using Gaussian09 software package in Linux Operating System.I'm using the B3LYP method and 6-311G basis set for my calculations.All tutorials and...
09 September 2014 10,228 5 View
Hello, I used E-Dragon to calculate the molecular descriptors, but when I used some SMILES of chemicals, it showed errors, for example, I succeeded to get the molecular descriptor data...
08 August 2014 1,548 8 View
Dears all: Recently, I did two bond energy decomposition analyses using ETS-NOCV in ADF. However, I was really confused with the results. The analyses show that the total orbital interaction...
08 August 2014 10,181 6 View
How semi empirical method is different from empirical method. Is there any guidelines/ or order of preference to use one of the method, i mean how to find the suitability of one method over other?
08 August 2014 9,808 8 View