Introduction

ADFinput is a utility program, which enables ADF users to easily create ADF jobs. You can use ADFinput to define your molecule (geometry), pre-optimize it, and to set details of your ADF job using an easy-to-use graphical user interface. ADFinput will generate the complete job script for you. This script takes care of running ADF and property programs as required.

The documentation of ADFinput consists of two main sections.

The first part is a very basic hands-on tutorial section in the ADF GUI tutorial. Its purpose is to make some simple job scripts, and to have a simple and fast tour of the main features of the utility. We estimate that you should be able to finish this section including the hands-on activities within 30 minutes.

The second part explains in detail many of the possible options, buttons and so on. This material is mainly included as a reference. We hope that the utility is easy to use, and that the options, together with the help information popping up, will not require you to use the reference manual.

At this point in time, ADFinput is still under development and is being tested. It is now released as a first version as a service to our customers. Your suggestions and bug reports are valuable to us for making an improved and extended next release available as soon as possible.

Please enable the automatic mailing of bug-reports. These reports contain detailed information about the internal state of ADFinput, but do not contain personal information.

You can enable this by setting the global environment variable SCM_ERROR_MAIL, for example in your login script:

SCM_ERROR_MAIL=errors@scm.com
export SCM_ERROR_MAIL

This will ensure that the bug report will be sent to the mail address you specify. If you specify your own email address you can see exactly what kind of information is contained in the error report. And of course we would like you to forward that report to errors@scm.com.

Your comments and bug reports are very welcome. Please send them to support@scm.com.