What is the Command line in Gaussian09 for TDDFT calculation in Chlroform?

I want to simulate UV-Visible spectrum of an organic compound using TDDFT in Chloroform. I have used #p CAM-B3LYP/6-31+G(d,p) TD(nstates=40) scrf=(pcm, solvent=12,read) But with the above command...

04 May 2019 2,304 1 View

How to calculate electronic scattering cross section for organic molecules?

Dear Friends, I need to calculate electronic scattering cross section for one organic molecules. I am a new one in this field and please help me. Regards Dr. Renjith Raveendran Pillai

01 February 2018 6,995 2 View

Why Gaussian09 takes too much time for frequency calculation?

07 August 2017 7,150 9 View

Can anyone please help me to do some TDDFT calculations using Gaussian09?

Dear Friends, I am planning to do some TDDFT studies of some biologically active organic derivatives. But due to lack of computational lab facility I could not run gaussian in a large scale. So...

07 August 2016 706 3 View

Why electrical susceptibility is a second order tensor?

Dear friends, I want to know why electrical susceptibility is a second order tensor instead of third order or higher? Please help me to find an answer.

05 June 2016 2,446 3 View

Why optimized dihedral angles of an organic compound show large deviation from XRD values ?

Dear Friends, I have optimzed a chalcone derivative using DFT/B3LYP method using different basis sets. The structural parameters of the optimized geometry show large deviation from the XRD values....

05 June 2016 8,308 3 View

What is the multiplicity and charge when a molecule is doubly protonated?

Dear Friends, I have to find out the value of multiplicity for a protonated molecule. To study the effect of protonation in the geometrical parameters, I have optimized my molecule in the ground...

04 May 2016 5,399 4 View

Why autodock shows the message " I'm sorry; I can't find or open "protein.F.map" ?

Dear Friends, I have tried to do some docking using Autodock4. My molecule contains ligand_types A C F NA Cl OA N . I can run autogrid. But it does not generated F.map. So when I run Autodock, it...

04 May 2016 8,219 2 View

Why bonds breaks after the optimization in Gaussian09?

I was trying to optimize a molecule using DFT/b3lyp in Gaussian. But after the optimization, it was found that some bonds are missing from the molecule in the optimized structure. And also in...

03 April 2016 6,259 5 View

How to calculate explosive properties like detonation velocity, pressure etc. using Gaussian09 software?

I want to analyze the explosive nature of an organic compound containing NO2 groups. I want to calculate the detonation velocity and pressure using Gaussian09. Anyone please help me solve this...

02 March 2016 1,411 4 View

How to address this issue in the analysis of Real-Time PCR results?

To dear Researchers, I was analyzing a series of concentration for estimation of Real-Time PCR efficiency. The concentration was 1:10. I used MS-excel to evaluate Slope. The result of slope was -8...

01 March 2021 8,683 4 View

How to check the uv-vis absorption of nanoparticle by surface plasmon resonance?

I try to check the uv-vis absorption of Indium nanoparticle. Now I am measuring in solution, can I measure it in the form of a film?

01 March 2021 930 3 View

Can I download BibExcel for MacOs?

Hi everyone, I would like to ask how I can download BibExcel software for MacOs? There are some links which are supported by Windows but I could not find it for Mac. or is there any other software...

01 March 2021 652 1 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

Anyone with some Transgenomic Wavemaker software? Seeking help from the chromatography community?

I am trying to seek out some Transgenomic Wavemaker software (happy to purchase a computer too) to operate a fraction collector. The only way to connect to the fraction collector so far is to...

23 February 2021 9,181 1 View

Is this the write procedure for acid digestion of soil for heavy metal analysis using AAS?

How to do acid digestion of soil sample with 3:1 aquaregia in an open vessel?

23 February 2021 3,053 7 View

Can a semi-conductor material have different absorption coefficient?

Does the absorption coefficient of the semiconductor changes with the change in the structure of the semiconductor? If you have a thin film and nanowire of the same semiconductor, will the...

23 February 2021 9,799 4 View

Best excel chart to compare algorithms' running time?

Hi I want to compare the running time of robotic path planning algorithms. The grid size is 8X8. I have 100 scenarios of start and goal positions.. Each scenario is run in three obstacles ratio...

22 February 2021 621 1 View

How can I simulate the optical absorption spectrum of a biomaterial (like DNA or protein) in COMSOL?

I need to simulate the optical properties of a biomaterial, namely DNA, in COMSOL. Basically I need to simulate the IR absorption spectrum of a cylinder filled with a 'concentration' of DNA. I am...

21 February 2021 3,043 3 View

absorption= 1-mag(S(FP1:1,FP1:1)*S(FP1:1,FP1:1))-mag(S(FP2:1,FP1:1)*S(FP2:1,FP1:1)) is it correct for absorption ?

hi everyone I am simulating a unit cell structure in HFSS using Flouquet port having two modes for absorption I have used this formula:- absorption=...

17 February 2021 9,178 2 View