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Questions related to Computational Chemistry
Can you suggest me any freeware programs that can do this job?
22 October 2015 9,344 4 View
I would like do experiments in order to confirm the electron transfer/ energy transfer phenomenon between the two neutral molecules in solution state. So which experiment is preferred to...
17 October 2015 3,253 8 View
I have Si(II)-silver complex. We did DFT calculation to optimize the structure by using two different basis sets. In one case [6-311(d,p)] LUMO is localized on Phenyl ring attached to Si(II) and...
13 October 2015 8,709 3 View
Hello This follows on from my question on ECD spectra. I now have all the spectra but now all the computed ECD spectra has to be 'weighted using the Boltzmann distribution based on their...
12 October 2015 5,522 10 View
I am trying to perform NBO calculations for Cu(II)-Gd(III) dimer model, I tried with different inputs but I was not able to print Second order perturbation section in the output file and it gives...
12 October 2015 1,571 3 View
I would like to ask for a bit of advice in choosing a "good" active space (CAS) in my CASPT2 calculations for the following reaction: TiCl4 TiCl3 + Cl My goal is to obtain an accurate...
08 October 2015 495 2 View
I am doing STM with cleavage SrRuO3.I prepared the STM tip through scanning Cu film and Si(7×7) separately，and the image is fine and can see Si(7×7) clearly. So I think that I have prepared the...
22 September 2015 8,297 2 View
I want to create a higher-order structure of a designated substructure (see Figure). Along the edges of the octahedron, I would like to link the trimers with disulfide bonds (potentially with...
21 September 2015 6,050 2 View
Even after following a very strict convergence criteria for SCF and Ph.X calculations I am getting some imaginary frequencies. I just wish to find out which all vibrations are causing these...
15 September 2015 9,324 12 View
Can someone suggest the best route of finding protein homologs from thermally adapted subsets of proteins? For example, if I am looking for homologs only within...
15 September 2015 9,228 3 View
I am looking for some guidance on using forcite module for mechanical property. I'm creating crystal and when trying to do geometry optimization, selecting Compass, while assigning manually,...
20 April 2015 6,383 9 View
Is it possible to optimise the unit cell for 'angles' alone using CASTEP or any other software?
31 March 2015 3,868 3 View
How can I extract " nodal values of displacement, coordinates and time of each material point at every increment of time" in ABAQUS/EXPLICIT?
31 January 2015 2,741 3 View
I am docking an intercalator (proflavine molecule) to DNA (PDB:1BNA) but I cant visualize their proper orientation. The ligand wont intercalate between the DNA bases. I need the details for GRID...
31 January 2015 9,696 9 View
We have just installed on our HP z820 station the soft of truhlar polyrate 2010 and need to begin with a simple usefull example with the status 6 in the .dat file , any help is kindly welcome
01 January 2015 6,223 3 View
I was collecting information about the list of drugs designed/discovered using Computational Chemistry. Any inputs?
01 January 2015 8,044 5 View
I am unable to find amino acids sequence of PDE-1 type 5 venom of bothrops atrox in any sequence database. I am interested to target this protein for computational studies. Kindly guide me, if...
01 January 2015 2,090 3 View
Is it possible to do canonical forms studies using gaussian?
01 January 2015 8,065 2 View
I saw there is a function - autotune in the tune page of the masslynx. but when I try to use it for my chemicals, every time I got a message says 'no ion beam found'. But I did saw the ion beam at...
01 January 2015 6,039 0 View
In g09 Opt+Freq calculation i used the following comment in Route section #P M062X/6-31G* Opt=(gdiis, CalcAll) scf=qc Freq TThe job was done fine but I found the frequency is calculated two...
01 January 2015 817 2 View
We generally construct hydrogen bond tables seeing the .lis file generated from platon. However,out of all interactions within the crystal, it is necessary to include all of it in the hydrogen...
01 January 2015 1,896 2 View
Hello, Recently I recalculate the thermochemistry of a reaction with CCSD(T)/CBS and the results are more lower in energy than how I assumed. The original information was with...
01 January 2015 1,002 8 View
This question is with regards to computational chemistry.
01 January 2015 8,702 2 View
I am doing simulated annealing on a few guanine molecules, but when I see the generated structure after simulation, each molecule is planar, but they are all non planar related to each other. I...
01 January 2015 6,122 3 View