General information
Amsterdam Density Functional (2016.01)
The ADF package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry. Key Benefits of ADF
- Spectroscopic properties and environments for any type of molecule
- Excels in transition and heavy metal compounds
- Accurate, robust, and fast
- Expert staff and active community
- Uses Slater functions, beats Gaussians!
ADF can be used for finite systems (molecules) and periodic systems by using ADFBAND. ADF includes graphical interfaces and analysis tools available from Katramila server.
The Service has license for 4 cores.
How to use
To execute the graphical interfaces for input and result visualization use in Katramila:
adfviewTo submit an ADF input name input.run created with adfinput program we recommend to use the send_adf
command:
<code>send_adf JOBNAME NODES PROCS[property] TIME MEM [``Otherqueue options'' ]- JOBNAME: Input name without the extension
- NODES: Number of nodes
- PROCS: Number of processors.
- TIME: Requested time in hh:mm:ss format.
- MEM: Memory in GB.
- [“Otras opciones de Torque”] Other queue oprions.
Example
To submit the au_min2.run input file to 4 processors, with a 20 hours walltime and 4 GB of RAM use
send_adf au_min2.run 1 4 20:00:00 4More information