- Amsterdam Density Functional Adf Program Reviews
- Amsterdam Density Functional Adf Program Review
- Amsterdam Density Functional Adf Program -
- Amsterdam Density Functional Adf Program
The DFT code ADF is used in many areas of chemistry and materials science, and consists of the following parts: The pure DFT code based on Slater type orbitals; ADF. The periodic DFT code BAND shares a lot of functionality with ADF.d for treating large periodic molecular systems.
Amsterdam Density Functional (ADF) Program
ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT).Main features:- the molecular DFT program ADF- the periodic DFT program BAND- the post-ADF COSMO-RS program for thermodynamics of liquids- The ReaxFF program for modeling chemical reactions
- Publisher: Scientific Computing & Modeling
- Home page:www.scm.com
- Last updated: April 29th, 2013
The Amsterdam Modeling Suite (AMS) software package is used by both industrial and academic researchers worldwide in computational quantum chemistry. It is based on Density Functional Theory, the most popular method for electronic structure calculations. ADF can be applied to molecules in the gas phase, and in a solvent or a protein. Trusted Windows (PC) download Amsterdam Density Functional (ADF) Program 9. Virus-free and 100% clean download. Get Amsterdam Density Functional (ADF) Program alternative downloads.
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ADF (Amsterdam Density Functional Theory)
ADF (Amsterdam Density Functional) is a Fortran program for calculations on atoms and molecules(in gas phase or solution) from first principles. It can be used for the study of such diverse fields asmolecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. Someof its key strengths include high accuracy supported by its use of Slater-type orbitals, all-electron relativistictreatment of the heavier elements, and fast parameterized DFT-based semi-empirical methods. A separateprogram BAND is available for the study of periodic systems: crystals, surfaces, and polymers. TheCOSMO-RS program is used for calculating thermodynamic properties of (mixed) fluids.
The underlying theory is the Kohn-Sham approach to Density-Functional Theory (DFT). This impliesa one-electron picture of the many-electron systems, but yields in principle the exact electron density(and related properties) and the total energy. If ADF is a new program for you, we recommend that youcarefully read Chapter 1, section 1.3 'Technical remarks, Terminology', which presents a discussion ofa few ADF-typical aspects and terminology. This will help you to understand and appreciate the outputof an ADF calculation. The ADF Manual is located on the web here: [1]
ADF 2013 (and SCM's other programs) is installed on ANDY and PENZIAS at the CUNY HPC Center. The older 2012 versionis also available on ANDY server. The current license is group-limited and allows for up to 32 cores of simultaneous ADFuse and 8 cores of simultaneous BAND use. This is a floating license limited to the DDR side of ANDYand the PBS 'production' queue. Users not currently in the ADF group should inquire about access by sendingan email to 'hpchelp@csi.cuny.edu'.
Here is a simple ADF input deck that compute the SCF wave function for HCN. This example can be runwith the PBS script shown below on from 1 to 4 cores.
A PBS script ('adf_4.job') configured to use 4 cores is shown here. Note that ADF does not use the version of MPI that the HPC Center supports by default. ADF used the proprietary versionof MPI from SGI that is part of SGI's MPT parallel library package. This script includes speciallines to configure the run for this. A side effect of this fact is that ADF jobs will not clocktime in PBS as shown under the 'Time' column when your job is being checked with 'qstat'
Amsterdam Density Functional Adf Program Reviews
To include all required environmental variables and the path to the ADF executablerun the modules load command (the modules utility is discussed in detail above):
Amsterdam Density Functional Adf Program Review
Much of this script is similar to the script that runs Gaussian jobs, but the differences shouldshould be described in some detail. First, ADF must be submitted to the 'production' queue which is where its floating license has been limited, and where it can only use 32 cores at onefor ADF and 8 cores at a time for BAND. Second, there is a block in the script that sets up theenvironment to use the SGI proprietary version of MPI for parallel runs. Next is the NSCM environmentalvariable which defines the number of cores to use along with the '-n' option on the commandline. Both of these (along with the number of cpus on the PBS '-l select' line at the beginningof the script) must be adjusted to control the number of cores used by the job.
Note the 'adf' command is actually a script that generates and runs another script that actually runs the 'adf.exe' executable. This script (called 'runscript') is built and placedin the users working directory. It typically includes some preliminary steps that are NOTrun in parallel.
With the HCN input file and PBS script above, you can submit an ADF job on ANDY with:
Amsterdam Density Functional Adf Program -
All users of ADF must be licensed and placed in the 'gadf' Unix group by HPC Center staff.