Stack Exchange Network

Stack Exchange network consists of 181 Q&A communities including Stack Overflow, the largest, most trusted online community for developers to learn, share their knowledge, and build their careers.

Visit Stack Exchange
Loading…
    • Tour Start here for a quick overview of the site
    • Help Center Detailed answers to any questions you might have
    • Meta Discuss the workings and policies of this site
    • About Us Learn more about Stack Overflow the company
    • Business Learn more about our products
  1. current community

    • Matter Modeling
      help chat
    • Matter Modeling Meta

    your communities

    Sign up or log in to customize your list.

    more stack exchange communities

    company blog
  2. Log in
  3. Sign up
Matter Modeling
  1. Home
    1. Public
    2. Questions
    3. Tags
    4. Users
    5. Unanswered
    1. Teams
      Stack Overflow for Teams – Start collaborating and sharing organizational knowledge. Create a free Team Why Teams?
    2. Teams
    3. Create free Team

Teams

Q&A for work

Connect and share knowledge within a single location that is structured and easy to search.

Learn more about Teams
user avatar
user avatar
user avatar
MSwart
  • Member for 2 years, 1 month
  • Last seen more than a month ago
  • Twitter
  • marcelswart.eu
  • Network profile
Profile Activity
  • Summary
  • Answers
  • Questions
  • Tags
  • Badges
  • Bookmarks
  • Bounties
  • Reputation
  • All actions

7 Answers

Score Activity Newest
22 votes

What are the types of charge analysis?

one-topic-per-answer conceptual-dft atoms-in-molecules
answered Jul 2, 2020 at 11:58
9 votes

Can DFT be considered an ab initio method?

density-functional-theory electronic-structure ab-initio-calculations
answered Dec 29, 2020 at 10:38
8 votes

What are the types of bond orders?

one-topic-per-answer valence-bond-theory nanostructures conceptual-dft
answered Jul 7, 2020 at 12:22
7 votes

How to canonicalize SMILES written with aromatic bond symbols (:)?

rdkit smiles openbabel
answered May 18, 2021 at 7:17
5 votes

What is the closest thing we have to "the" universal density functional?

density-functional-theory ab-initio-calculations functional
answered Jan 9 at 10:09
5 votes

A CCSD(T) geometry optimization in Gaussian09 is deviating too far from the minimum. How do I deal with it?

ab-initio-calculations quantum-chemistry computational-chemistry gaussian coupled-cluster
answered Aug 1, 2020 at 7:17
4 votes

Is this G16 molecular hyperpolarizability error reproducible in other software?

software electronic-structure quantum-chemistry gaussian
answered Aug 1, 2020 at 7:26
Matter Modeling
  • Tour
  • Help
  • Chat
  • Contact
  • Feedback
Company
  • Stack Overflow
  • Teams
  • Advertising
  • Collectives
  • Talent
  • About
  • Press
  • Legal
  • Privacy Policy
  • Terms of Service
  • Cookie Settings
  • Cookie Policy
Stack Exchange Network
  • Technology
  • Culture & recreation
  • Life & arts
  • Science
  • Professional
  • Business
  • API
  • Data
  • Blog
  • Facebook
  • Twitter
  • LinkedIn
  • Instagram

Site design / logo © 2022 Stack Exchange Inc; user contributions licensed under CC BY-SA. rev 2022.8.12.42806

Your privacy

By clicking “Accept all cookies”, you agree Stack Exchange can store cookies on your device and disclose information in accordance with our Cookie Policy.