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

When i open output file in Gaussview, before opening it is showing me a warning window which shows "Unable to orient dipole derivatives ". Why?

Hi, Anyone please help me to solve this problem. when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0...

03 April 2016 499 1 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

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

I have designed reflectarray element and feeding it though Horn Antenna on HFSS. After full wave simulation, I am not getting desired results?

I have designed reflectarray element to generate OAM beams at 5.8GHz and feeding it though Horn Antenna on HFSS. After full wave simulation, i am not getting desired results i.e Radiation pattern...

01 March 2021 9,701 5 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Microstrip antenna design tutorial of HFSS 3D layout module ?

I have designed a 24 GHz rectangular antenna on HFSS 3D model and got desired results while desing the same antenna with same dimensions I am getting resonance frequency at 27 GHz I am...

28 February 2021 4,426 2 View

How to improve and implement WBAN MAC and Radio modules under Castalia 3.2 ?

Hello researchers, Hello Castalia3.2 researchers I am a beginner with Castalia, I work on optimization of RFID systems used in wireless body networks. I simulated a WBAN with 10 nodes and one...

28 February 2021 400 1 View

Compact antenna for the frequency range 1 MHz-5 MHz?

Hello everybody! I have a problem with developing a compact antenna for the 1MHz-5MHz frequency range. Tell me what type of antenna can be used and what books and articles to read to perform this...

27 February 2021 7,710 4 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

How to interpolate from a time-series database ?

Hi, I am having trouble with a problem, in the field of Optimal Control and the generation of optimal time-series. Let's consider a system, whose dynamics are represented by dx/dt =...

24 February 2021 9,105 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View