Mudar Ahmed Abdulsattar

6 Questions 33 Answers 0 Followers

Questions related from Mudar Ahmed Abdulsattar

Are the molecules that do not converge in geometrical optimization using gaussian09 calculations unstable?

Frequently, I face molecules that do not converge in geometrical optimization using gaussian09 calculations. Is this a sign that this molecule is unstable?

16 July 2016 3,229 13 View

Is there any way to estimate the best operating temperature of a gas sensor theoretically?

Every gas sensor has an optimum temperature to work at. Some sensors work at room temperature others at elevated temperatures that reach for example 400 degree centigrade. My question: is there...

15 February 2016 2,075 3 View

What is the most appropriate basis set in DFT calculations that can give satisfactory results for a big molecule that contains heavy atoms?

For a molecule of high number of heavy atoms (around 100 Germanium like atoms) what is the appropriate basis set that can sustain reasonable accuracy in comparison with experiment and reasonable...

04 October 2014 7,325 15 View

What is the relative speed between a supercomputer with respect to a personal computer?

As an example, a molecular orbital calculation job takes one day (24 hours) on an i7 four core personal computer, what is the time it takes on a specific supercomputer?

13 July 2014 6,997 8 View

Is there anyway that the Gaussian 09 program can perform frequency calculations for a periodical boundary?

I tried with no success to perform frequency calculations of a periodical system using Gaussian 09 program. If this is not possible, is there any other program that can perform this task?

04 July 2014 4,682 4 View

What is the best personal computer for use in ab initio calculations?

Ab initio calculations takes a very long time and resources. Is there anyone who can advise me on the best computer to be used in performing such tasks?

22 January 2014 881 8 View