Tahereh Alavi

11 Questions 15 Answers 0 Followers

Questions related from Tahereh Alavi

Why IRC calculations using Gaussian results in a flat total energy curve?

Hi all I am studying a cationic cluster containing one molecule of methanol and one molecule of halobenzene, I am investigating a possible intra-cluster reaction leading to the formation of...

30 October 2023 6,130 6 View

Gaussian output file format?

does anyone knows if the MDL output format in Gaussian is the same as a molden output?

10 August 2023 3,898 1 View

Is there any way to convert Gaussian output file to molpro output?

Hi is there any way to convert Gaussian output file (fchk) to molpro output?

12 July 2023 1,505 7 View

How to make input molecular structure file for LAMMPS?

Hi I am new to LAMMPS, and trying to learn how to simulate liquid molecular environments, I was looking for a way of generating input structure files, I've come across so many different software...

20 June 2023 4,084 5 View

How to estimate ionization potential of a mixture of molecules using Gaussian?

I am using Gaussian to estimate the ionization potential of a cluster of molecules including 6 molecules of Methanol and 1 molecule of Fluorobenzene, I have optimized the geometry of the neutral...

10 May 2023 4,552 1 View

Is there any way to extract intra-molecular distance distribution in a cluster of geometrically optimized cluster of molecules in Gaussian?

Hi is there any way to extract intra-molecular distance distribution in a cluster of geometrically optimized cluster of molecules in Gaussian?

27 April 2023 791 2 View

Has anyone used LAMMPS (XenoView)?

I am new in Molecular dynamic (MD) simulation and try to quickly acquire some radial distribution functions for liquid mixtures at different concentrations, what is the best software for that? Has...

20 March 2023 2,777 2 View

Is it possible to do Molecular dynamic simulation with Gaussian?

I'm planning to do some molecular dynamic simulation with Gaussian, (trying to simulate the alignment of an ensemble of water molecules in the presence of strong field), can anyone please explain...

03 March 2023 2,193 3 View

Magnetic field calculations using SIMION?

Hi has anybody done magnetic field calculations using SIMION? we are trying to simulate the magnetic field around a Mu metal and its effects on electron trajectories in a ToF tube. thanks

23 September 2022 5,748 0 View

Is it possible to do MD calculations using Gaussian?

is it possible to do Molecular dynamics (MD) calculations using Gaussian software (Gaussian 16). does anyone know any good instructional resources?

08 September 2021 7,859 3 View

How to do single point PES scan of a molecular di-cation over a bond distance (UNIX-based Gaussian 16)?

Hi everyone I'm planning to do a potential energy surface scan over a specific bond for a doubly ionized Methyl Chloride (CH3Cl2+ over C-Cl bond) using Gaussian 16 (UNIX-based operating system),...

21 April 2021 8,139 9 View