I just found out about Octopus, a quantum mechanics package that does time-dependent density functional theory (TDDFT) calculations using pseudopotential approximations.
It works in parallel using MPI and OpenMP and scales to tens of thousands of processors. It also has support for graphical processing units (GPUs) through OpenCL.
The Octopus code can be browsed freely, and it has been released under the GPL.
Particularly cool is the ability to use the time dependent electron localization function (TDELF) to look at orbitals dynamically during a chemical reaction.
Pretty neat, indeed!
Now, the example they have on their website (acetylene combustion) is visualized with Flash… did you check or ask if they also support Jmol animations with JVXL?
Do u know or familiar with octopus tddft?? I have installed it but i can run it due to these error:
bash-3.2$ cd octopus\ work/
inp.txt out out.log
bash-3.2$ octopus > out.log
*** Fatal Error (description follows)
Error initializing parser
Cannot open input file!
Please provide an input file with name inp in the current workdir
You have to name your input file “inp” instead of “inp.txt”.