PES of excited states using Guassian ?

how to run PES (relaxed and rigid) of excited states using Gaussian ?

07 August 2018 9,438 4 View

How to calculate Franck Condon integral using Gaussian for anions/ cations say LiH+/ LiH- ?

a detailed steps would be appreciated

05 June 2018 9,458 0 View

How to optimise CI4 using Gaussian 09 ?

To optimise CI4 using Gaussian 09 i need to know what should i write in route setion and molecule speccification as a test, any basis set would suffice the purpose

09 October 2017 3,362 7 View

Normalised GTO primitives exponents and coefficients in Gaussian 03 ?

07 August 2017 3,541 2 View

Gaussian 03 Vs 09

07 August 2017 7,914 3 View

Gaussian 03/09

A molecule in D infinity point group like CO2. i need to work in D2H how can i run using Gaussian 03 to obtain coordinates and other parameters in D2h point group sym similarly C infinity in...

06 July 2017 7,447 16 View

Molecular charge densities and potentail for open and closed shell molecules ?

is there any programme to calculate molecular densities and static potential ? thanks ab

07 August 2016 8,454 0 View

Radial density and electrostatic potential using gaussian 03 ?

I got gaussian 03. I am new to it as well. I want to calculate radial density and electrostatic potential for a radical. unfortunately i am not aware of commands. pl help what should i write...

07 August 2016 1,299 0 View

Gaussian 03 and Cubegen ?

can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks

05 June 2016 4,260 2 View

Conversion of Gaussian 98 output to 03/ 09 ?

how can Gaussian 98 input files be made compatible with Gaussian 03/ 09 so that the same can be used for calculations

05 June 2016 3,315 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

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

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Frequency calculation with TDDFT???

Hi, I have been trying to calculate the frequency vibrations of the excited state S1 of an organic molecule (24 atoms). The geometry optimisation of the excited state converged smoothly howerver...

22 January 2021 1,463 3 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What is the best way to calculate electrical conductivity of semiconductors and the same system with a layer of oxide using Quantum Espresso?

I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...

11 January 2021 4,597 4 View