Sara Ahmadi

6 Questions 10 Answers 0 Followers

Questions related from Sara Ahmadi

How can I solve this error during a counterpoise correction "Center name "(Fragment" is too long. Error termination via Lnk1e in /opt/g16/l101.exe"?

I am running a counterpoise correctionfor the following system, # Counterpoise=2 cam-b3lyp/6-311+g(d) BSSE 0,1 0,1 0,1 Mg(Fragment=1) -3.33606300 2.01423000 -0.31630700...

05 May 2018 1,384 0 View

Can we accept the hydrogen bond between to molecules when the value of laplacian and density are not in the acceptable range?

I have calculated the HB between two molecules with AIM software. the values of rho and laplacian are not in the range but there is HB between them and NBO also show high value of energy for this...

07 July 2017 8,632 2 View

How to solve the error in frequency calculation with Gaussian?

I have done the optimization of a complex of two molecules. Now I want to do the frequency calculation, but after few hours of calculation, I face with the error ( I attached). I used several...

07 July 2017 4,684 7 View

Which result is moreliable: AIM or NBO?

I have done the AIM and NBO analysis for a complex system of two identical molecules to check the HB between them. there are some differences between the AIM and NBO results. I can see bond a...

06 June 2017 1,126 7 View

Can we do DFT calculation for complex with two molecules and 285 atoms?

I am doing a DFT calculation in Gaussian for a complex which consist of two molecules and 284 atoms, I tried different method and basis set but I received the following error each time. can anyone...

04 April 2017 3,368 16 View

Is it possible to determine the intermolecular hydrogen bond with AIM software?

Does the AIM software use only for calculation the intramolecular HB?

03 March 2017 7,184 4 View