Introduction to Molecular Modelling: Part 9 (Partial Charges)

What are partial charges?

Calculating partial charges from a QM software

Population based charges with GAMESS

ESP based charges with GAMESS

Optimized structure of HCl with B3LYP/aug-pcseg-1; H-Cl bond length = 1.296 Å
! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$BASIS GBASIS=APCseg-1 $END
$CONTRL SCFTYP=RHF RUNTYP=ENERGY ISPHER=1 DFTTYP=B3LYP $END
$ELPOT IEPOT=1 WHERE=PDC OUTPUT=NONE $END
$PDC PTSEL=CONNOLLY $END
$DATA
Title
C1
Cl 17.0 -7.46498 2.90098 0.00000
H 1.0 -6.16880 2.90098 0.00000
$END
Merz-Kollman partial charges on Cl and H in an H-Cl molecule in gas phase with B3LYP/aug-pcseg-1
Acetate anion optimized in gas phase with B3LYP/aug-pcseg-1
Merz-Kollman charges of acetate with B3LYP/aug-pcseg-1

Other softwares

--

--

--

PhD student in computational chemistry. Interested in theoretical chemistry, programming and data science.

Love podcasts or audiobooks? Learn on the go with our new app.

Recommended from Medium

Regeneration? Imagine regrowing body parts…

How is a volcano formed? Key stages and processes.

What Is the Difference Between Living And Non-Living Things?

Why Do People Believe The Earth Is Flat?

Cancer Cells Can Steal Your Mitochondria

Jinbo Biofunctional Protein Welcomes New Breakthrough in Scientific Research Industrial Base…

Scientists Say The ‘Soul’ Does Not Die, it ‘Returns To The Universe.’

What Did They Eat: The Neanderthals?

Get the Medium app

A button that says 'Download on the App Store', and if clicked it will lead you to the iOS App store
A button that says 'Get it on, Google Play', and if clicked it will lead you to the Google Play store
Shoubhik R Maiti

Shoubhik R Maiti

PhD student in computational chemistry. Interested in theoretical chemistry, programming and data science.

More from Medium

Lowering carbon footprint of data centers, and save money

Introduction to Edge Computing and Why Does It Matter?

How Algorithms Enforce Women’s Silence-and How To Stop It

Things to consider when building a large-scale interactive live streaming platform