Where to find molecular geometry for Psi4?

Thread starter Lotto
Start date Jan 31, 2023
Tags

Geometry Molecular molecular geometry

In summary, Psi4 is a computational chemistry software package that allows for the calculation of molecular properties and behavior using quantum chemistry methods. To find the molecular geometry, users can run a geometry optimization calculation in Psi4. This software also has a built-in visualization tool for viewing the molecular geometry in 3D. Tutorials and resources for using Psi4 can be found online, including the official user manual and Psi4Education website. However, there are limitations to determining molecular geometry in Psi4, such as difficulty with large or complex molecules and potential variability based on method and basis set selection. Careful consideration and validation of results is important.

Jan 31, 2023

Lotto

TL;DR Summary: I want to calculate for example an energy of benzene using Psi4. Where can I find its molecular geometry so that I can do so?

I suppose there is a database for that, but I can't find it. Could anyone send here a link?

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Jan 31, 2023

Doc Al

Mentor

Have you looked here: https://psicode.org/psi4manual/master/psithonmol.html

1. What is molecular geometry and why is it important in Psi4?

Molecular geometry refers to the spatial arrangement of atoms in a molecule. In Psi4, it is important because it affects the overall structure and properties of a molecule, such as its polarity, reactivity, and stability.

2. How can I determine the molecular geometry of a molecule in Psi4?

The molecular geometry can be determined using the "molecule" function in Psi4. This function allows you to input the atomic coordinates of a molecule and then calculate its geometry using various methods, such as the Hartree-Fock method or density functional theory.

3. Can I visualize the molecular geometry in Psi4?

Yes, Psi4 has a built-in visualization tool called "viewmol" which allows you to visualize the molecular geometry and other properties of a molecule. It can be accessed by typing the command "viewmol" in the Psi4 input file.

4. Are there any other programs or tools that can be used to determine molecular geometry?

Yes, there are many other programs and tools that can be used to determine molecular geometry, such as Gaussian, ORCA, and Avogadro. However, the specific methods and algorithms used may differ between programs.

5. How does the molecular geometry affect the results of my calculations in Psi4?

The molecular geometry can significantly impact the results of calculations in Psi4, as it affects the electronic structure and energy of the molecule. A change in the molecular geometry can lead to different properties and behaviors of the molecule, which can affect the interpretation of the results.