Basis Sets part 2

Показать описание

We discuss several popular basis sets, and briefly discuss how the basis set size affects the quality of quantum chemistry computations

David Sherrill

Рекомендации по теме

Комментарии

16:04 A lot of memories on this slide for me. As a graduate student, I met Thom Dunning at Illinois. Before that, I did some calculations using aug-cc-PVDZ (having NO idea what that meant!) as an undergraduate studying silenes in supersonic cooled jets. Never got to connect the dots!

mevansthechemist

Dear Prof., hi. You are working nicely and enthusiastically. Make a video explaining how to choose the appropriate hybrid functional & basis set for specific transition metals for inorganic clusters like [XM12O40]n-, Polyoxometalates (POMs) are clusters of units of oxoanions of transition metals, such as Mo, W, V and Nb.

Learning

I was trying to HF-SCF code for H2O using python but wasn't able to understand basis and how to use it.
After watching this video, I'm confident.

ayanbhowmick

good job, I'm not verry good in English🤣🤣🤣🤣🤣🤣 but I try to understand and all thing understanble....great

expeditadjovi

Hi David! At 20:20, the slide of "Dunning’s Correlation-Consistent Basis Sets", the 4th bullet point, cc-pVTZ would be 4s3p2d1f. I'm wondering why it's not 4s3p1d. And you mentioned about the shell idea. Would you please explain more about this? Thanks!

lingjiang

@David Sherrill

At 5:02, did you mean that those are the coefficients and not the exponents for the 2p? I just want to be sure.

biggiantmagneticfield

Hi Professor David! Between 07:28 - 09:42, please could you help to more understand the anatomy of basis set C atom, 6-31G ?

mardocheetchoumbou

I dunno if I get this right... but when dealing with anions is it preferable to use lower zetas like double or triple? or is it okay to use higher zetas given that high diffusion and high polarizability are indicated in the basis set?

karenjeandiez

In the previous video "basis sets part 1" you said that a carbon atom will have 5 basis functions (1s, 2s, 2px, 2py, 2pz) (a distinct function for every angular momentum of p orbital) but in this video, in the anatomy of basis set for carbon atom (STO-3G) there is only 3 set of functions (3 set of coefficients). Am I have the wrong point of view ? or these sets ignore different functions for different angular momentums?

pouyanosratkhah

Basis Sets part 2

Basis Sets part 2

Basis Sets Part 2

How to choose a basis set in DFT calculations || part 2

VK 20 Basis sets 2: The most popular series of basis sets

Basis Sets-2 (Lecture 13)

Exp 5 day 2 basis sets

Basis Sets part 1

Introduction to Pople-style basis sets

Maths2 | Spanning set and Basis

Basis set superposition error - Part 2

WebMO 02 - (GAUSSIAN BASIS SETS)

CompChem.04.01 Ab Initio Hartree-Fock Theory: Basis Sets and LCAO Wave Functions

28. Modern Electronic Structure Theory: Basis Sets

VK 20 Basis sets 1: Which functions can one use

03 Computational chemistry basic concepts Basis Set and Method

ILLEGALE BASIS MAKEN MET PRO!

More on Pople-style basis sets: carbon in the 6-311G basis

Chapter 11: Methods and Basis Sets | CHM 309 | 119

How to choose a basis set in DFT calculations || Gaurav Jhaa || part 1

How to choose a basis set in DFT calculations || part 4

Trading Profit – Basis Periods (part 2) - ACCA Taxation (FA 2022) TX-UK lectures

Basis Sets-6 (Lecture 17)

Principles of fMRI Part 2, Module 12 - Basis sets revisited

Basis set superposition error || basis set part 5 || BSSE