Theoretical Chemistry – ACMM – Department of Chemistry – Faculty of Sciences – Vrije Universiteit Amsterdam

• Home
• People
  • Group Members
• Research
  • Research Projects
  • Research Tools
  • PyFrag
  • PyFrag Old
• Publications
  • Refereed Publications
  • Software
  • PhD Theses
• Curriculum Vitae
  • Cronological
  • Honors
• Contact
• Forum

Research Tools

• « Research Projects
• PyFrag
• PyFrag Old »

PyFrag

The PyFrag program is a wrapper for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity. PyFrag 2017 is a completely new, rewritten version of the program that appeared originally in 2007. For more details, click here.

QUILD

The QUILD (QUantum-regions Interconnected by Local Description) program has been developed for enabling calculations through multi-level approaches, in which different computational treatments are used for different regions of the system under study, see the separate QUILD manual.

Ipsum

Lorem ipsum dolor sit amet, consectetuer adipiscing elit. Vestibulum bibendum, ligula ut feugiat rutrum, mauris libero ultricies nulla, at hendrerit lectus dui bibendum metus. Phasellus quis nulla nec mauris sollicitudin ornare. Vivamus faucibus. Class aptent taciti sociosqu ad litora torquent per conubia nostra, per inceptos hymenaeos.

Popular Links

• Web of Science• NIST Chemistry Webbook
• Library
• VUNET