Mehdi Irani

5 Questions 9 Answers 0 Followers

Questions related from Mehdi Irani

In a multi-scale calculation using ORCA, are charges of the QM system updated during each iteration of optimization?

I'm performing multiscale calculations with mechanical embedding in ORCA and I have a question about how atomic charges are handled during geometry optimization and reaction coordinate scans. Are...

07 July 2024 1,342 0 View

What is the best way to calculate the parameters of a connected ligand for AMBER?

In the 1K1D PDB structure, there is a lysine-carboxylic acid ligand (KCX-150) connected to LEU-149 and ALA-151 by its N and C atoms, respectively. To calculate the parameters of separated hetero...

05 November 2022 984 2 View

What is the key word for single point calculations with the CPCM solvation model using Gaussian 03?

What is the key word for single point calculations with the CPCM solvation model using Gaussian 03? Is it necessary to include a radius in the calculations?

09 November 2014 4,611 5 View

Why doesn't this converge and why does the geometry moves back to the starting point when optimizing a transition state?

I am optimizing a transition state using the following command. It doesn't converge and the geometry moves back to the starting point (reactant). %chk=M2-TS1.chk %mem=5GB %nprocshared=8 #...

10 June 2014 6,412 1 View

I am optimizing a model of the ZnO crystal with a substrate using Gaussian, but it does not converge after too many cycles. Can anyone help?

I tried to use pseudo potential for the Zn atoms but it is very slow. After 10 days the geometry is as same as the starting point. Please help me to solve the problem. my input file...

29 May 2014 7,382 2 View