Daniil Pavlovich

5 Questions 1 Answers 0 Followers

Questions related from Daniil Pavlovich

The Gaussian is not grabbing memory?

Hello. I took from the site MaterialSproject.org Model. And first I want to calculate its energy. I set the calculation parameters and provided 150 GB of RAM. But all the same, for the reason,...

11 June 2024 2,590 1 View

Working with Occlusal Fingerprint Analysis ?

Hello, I need help to figure out how to work in the Working with Occlusal Fingerprint Analysis program. I read the instructions, but I can't figure out how to calculate the sliding of one jaw on...

21 June 2021 7,075 1 View

How to add a non-periodic structure to a model with a periodic structure in an gaussian program?

Hello. I would like to simulate the interaction of a metal atom with a graphite surface. I set the graphite as a periodic structure using the PBC in GaussView. But if I add a metal atom to the...

23 November 2020 2,707 2 View

How to calculate the dielectric constant of a material knowing the polarization and dipole moment?

1) There is a Gaussian program. It has a studied cluster of 100 atoms (a flat structure such as graphene in the nodes of which nitrogen is sometimes found. In the middle of the cluster are two...

26 November 2019 1,016 1 View

How to calculate the dielectric constant of a material knowing the polarization and dipole moment?

1) There is a Gaussian program. It has a studied cluster of 100 atoms (a flat structure such as graphene in the nodes of which nitrogen is sometimes found. In the middle of the cluster are two...

11 November 2019 9,290 1 View