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Questions related to Computational Chemistry
Am running a DFT-RB3LYP/6-31G(3d) optimization which terminated with the following error? "Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals....
08 August 2014 9,756 18 View
08 August 2014 1,674 18 View
It appears that quite often people use Electron Density Difference plots to support the analysis of charge transfer transition in metal complexes (LLCT, MLCT...). For example: -"Electron density...
07 July 2014 3,357 25 View
Dear All, I wish to calculate structural fingerprint keys for a set of drug and drug like compounds. I have two questions: What would be the best structural fingerprints to use and why? so is...
07 July 2014 6,205 5 View
Sometimes when I try to do a geometry optimization in Gaussian, the bonds to an atom end up broken and it acts essentially as a free atom - or at least that's what it seems to me. It ends up in...
07 July 2014 4,294 21 View
Calculation of lattice vectors for 7 crystal system or 14 bravais lattices.
07 July 2014 1,577 1 View
I have some experience with Gaussian and Orca, but I don`t know how to run these type of calculations. Which basis sets are suitable to calculate this energy in ions such as Cu(I)? Which basis...
06 June 2014 8,755 18 View
I am not finding the data about the Ionization Potential, electron affinity and cohesive energy of francium.
06 June 2014 5,505 1 View
I want to use a dielectric constant of a specific concentration of solvent to optimize a molecule in gaussian g09
06 June 2014 5,145 2 View
I am trying to optimize some flat molecules. It is really painful but I still fail to get optimized structures. Please help me. The molecules are kind of structures below. I currently work with...
06 June 2014 5,389 13 View
I am working on a range of molecules for my PhD project, and I have done all the docking and MM-GBSA calculations using the Schrodinger suite of applications (Glide and Prime). But now I'm stuck -...
06 June 2014 7,913 2 View
I am trying to perform a transition state optimization on the attached sn2 reaction and everything I've spit back out is very ugly (output had multiple bond triads, large migration of F and Cl to...
06 June 2014 5,909 4 View
I would like to map QM output (a GAMESS (US) job) in a new residue, not mapped in the CHARMM FF. Finding the Bonds/force constant is an easy task to do, and I already done. But I miss the...
06 June 2014 629 2 View
how to install GROMACS software for windows 7 laptop
06 June 2014 3,812 0 View
I am attempting to model the reduction of oxygen at an electrode surface and need to find a way to alter the potential of the system. Does the "field" keyword allow for this?
06 June 2014 9,122 2 View
In case of CNTs, if the n value ( for zigzag type ) is multiple of 3, the band structure shows metallic behavior but when n value is not the multiple of 3 it shows semiconducting behavior. Why is...
06 June 2014 7,931 2 View
How can I measure the direct and indirect band gaps from an output band structure file?
06 June 2014 7,107 2 View
I am working on this reaction: R-H + X· → R· + X-H I'm curious about the relationship of the SOMO energy of the abstracting radical and the reaction barrier. The radical SOMO is somewhere between...
06 June 2014 8,931 5 View
I do NBO calculation for NKX-2553. I want to calculate total resonance energy from second order energy lowering. How can I do it?
06 June 2014 2,180 5 View
Recently I used the website "Hex Protein Docking Server". But I am suspicious whether the results are reliable or not . Also can it consider all types of binding (intercalating and groove...
05 May 2014 2,796 4 View
Is that possible to have negative charge (based on Mulliken Population Analysis) on a metal center of an anionic complex?
05 May 2014 2,746 5 View
I would like to find the phonon dispersion curve to check the stability of a system
05 May 2014 293 10 View
What values are generally given?
05 May 2014 3,883 1 View
I need to have it in the database of TZVP. Moreover, I am unable to enter through ChemSpider.
05 May 2014 1,807 1 View