How does one apply quasiharmonic correction in Gaussian calculations?

11 December 2016 7,797 2 View

How does one use optimized geometry output file as input for energy calculation in Gaussian ?

I performed a geometry optimization using M06-2X/6-31G(d). I want to use this optimized geometry for energy calculation using HF/6-311+G9d,p). How do I tell Gaussian to use my output from first...

11 December 2016 9,991 7 View

How does one give input for using M062X/6-311+G(d,p) in water using Gaussian 09W ?

This is my first attempt at using Gaussian 09W. I am trying to replicate some previously published results. I am trying to do geometry optimization using M06-2X level of theory with the 6-311...

11 December 2016 2,452 6 View

How do I generate an input file for transition state search for the attached reaction in Gaussian ?

I am trying to to find out the transition state for the reaction (attached as an image). The reaction has two reactants and one product. 1. I have optimized both the reactants separately using...

11 December 2016 1,543 9 View

How do you get rid of TFA from HPLC purified sample?

I have purified a small organic molecule using 0.1% TFA/Acetonitrile and 0.1% TFA/Water. Now due to the presence of TFA in my solution, I am not able to obtain proper mass using ESI-MS (due to low...

04 May 2014 9,404 8 View

How do I form an ester using pentadflurophenol?

This organic acid also has a relatively non nuclephilic hydroxyl group. I need to activate a carboxylic acid.

03 April 2014 1,003 17 View

How to synthesize Alexa Fluor 488 dye using Carboxyrhodamine 110?

Alexa Fluor 488 dyes are disulfonated analogs of Carboxyrhodamine 110. I have a protocol from a patent by Haugland. Has anyone tried synthesising this via some other method?

03 April 2014 6,751 3 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

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

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....

24 February 2021 4,428 3 View