What is the dielectric constant of phosphoric acid?

I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...

31 December 2016 4,610 2 View

How to calculate binding energy using Gaussian 09?

I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.

01 February 2016 6,115 13 View

How can I calculate how much is the charge transferred between ground and excited states?

Hi, I calculated total density cubes using SCF and CI methods for both ground and excited states. Now I would like to calculate the difference between those two because it gives the information...

01 February 2016 7,594 3 View

Frequency Job stuck in between without an error what might be the reason?

Basically we are trying to calculate the frequency for a particular system but it was stuck in between without showing any error. We are using Gaussian 09 package for our study. The following...

31 December 2015 3,930 3 View

Is there any way to calculate the Dielectric constant of a mixture of two solvents?

I would like to know the Dielectric constant of a mixture of two solvents. In order to optimize few systems in a particular dielectric constant to study the structural properties of few organic...

10 November 2015 8,501 5 View

Can anyone suggest a text book for NBO analysis?

03 April 2015 7,728 5 View

How can I optimize inorganic complexes?

10 November 2014 7,569 8 View

How do you specify the scaling factors?

10 November 2014 3,483 1 View

Will scaling factors affect the absorption spectra?

I am trying to get the absorption spectra for a few molecules but I could not reach the experimental value. Can anyone suggest what to do? (Please provide one or two references)

10 November 2014 8,575 4 View

How can one put a -ve charge along with a radical on a molecule ?

10 November 2014 2,846 2 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

What is the difference between genotype and haplotype data in the ped format?

Hi everybody In the ped format for genotype, alleles of any SNP are represented by two columns (one for each allele, separated by a space). Is a column sufficient for the haplotype to...

27 February 2021 1,965 1 View

Is there an open source free software for text mining and sentiment analysis?

I am looking for a free software for text mining and sentiment analysis for my research on customer review mining (it involves calculating polarity of attributes,opinion oriented information...

25 February 2021 1,920 6 View