Manal Alwahsh

6 Questions 9 Answers 0 Followers

Questions related from Manal Alwahsh

How can I plot the electron density difference using gaussian or AIMALL?

Dear computational chemists; I need to plot the electron density difference between the ground state and excited state using gaussian or AIMALL. I have the optimized geometry for both states....

16 November 2024 2,596 2 View

How can I calculate the electronic energy transfer using gaussian ?

I'm trying to calculate the electronic energy transfer of the excited state using gaussian. This is the command line #p td=(singlets,nstates=6,root=1) rb3lyp/6-311g density=current...

12 August 2024 1,219 4 View

What does the error "Warning -- assumption of classical behavior for rotation may cause significant error" in Gaussian mean?

this statement is included in the log file when I do frequency calculations by gaussian 09 this warning can be neglected ?????what this mean about the accuracy of enthalpy and other parameter...

23 December 2014 1,668 1 View

The first excited state emission is at lower emission wavelength than the second excited state

I performed calculation using Gaussian to obtain the fluorescence emission of some organic molecules. The following lines are the data of the optimized singlet state geometry. why does the first...

01 January 1970 5,130 2 View

How can I preform NBO population calculation for singlet excited state using gaussian ?

I want to do NBO analysis for a molecule in the excited state [the first singlet state]. I used the following command line, #P td rb3lyp/ 6-311g Cis=(read, root= 1) pop=nboread but the job crash...

01 January 1970 7,122 3 View

Basis set and methods for organic molecules

From you experience, which DFT method and basis sets are recommended for organic molecules optimization using Gaussian and provide a trusted energy and proprieties ( e.g UV-vis spectra)

01 January 1970 4,240 4 View