Installation
Manuals
TOOLS Manual
CSG Manual
XTP Manual
Tutorials
CSG Tutorial
XTP Tutorials
DFT + GWBSE Energy Calculation Using CH4
Atomic Forces and Geometry Optimizaiton
Single Point Energy using
pyxtp
Development
Developer and Contributor Guide
VOTCA Internal Contributor Language Guide
The architecture of VOTCA
Architecture of votca-xtp
Code of Conduct
Website and Documentation
Community
GitHub
Twitter
Forum
VOTCA
XTP Tutorials
View page source
XTP Tutorials
ΒΆ
DFT + GWBSE Energy Calculation Using CH4
Introduction
Requirements
Interacting with the XTP command line interface
Note
Running a calculation with the default options
Running a calculation using your own input file
Partial Charges
Spectrum Calculation
(Optional) Plot the spectrum
Atomic Forces and Geometry Optimizaiton
What this tutorial is about
Define the molecular structure
Configure the
xtp
calculator
Compute the forces
Geometry optimization
Single Point Energy using
pyxtp
What this tutorial is about
Define the molecular structure
Instantiate the
xtp
calculator
Configure the
xtp
calculator
Run the calcuation
Visualize the results