Introduction

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Dear Colleagues,

This version of AMPAC™ represents the beginning of a new era. I have decided to retire at the end of this year, and Professor Andrew Holder, a former member of my research group, now at the University of Missouri - Kansas City, has agreed to take over the AMPAC project and also the development and promotion of new theoretical procedures. Several other former members of my group have already agreed to assist Andy in the development and support of AMPAC .

One other change concerns the distribution of AMPAC. Andy Holder is intending, at my suggestion and with my full approval, to publish AMPAC 4.0 and any future programs on a commercial basis. There are three good reasons for this change:

Since this will be the last version of the AMPAC program with which I am directly associated, I would like to make three closing comments:

Andy has my best wishes for success, and I know that he will carry on the development and expansion of the semiempirical methods that I invented and have for so many years promoted.

Dear Colleagues,

With this version of AMPAC™, we introduce a truly significant scientific advance: SAM1 parameters for iron. This represents the first time that any of the Dewar-style semiempirical methods have been extended to treat transition metals with incomplete sets of d-electrons.

All of Semichem’s staff is now situated in Kansas City and we are working very hard to develop SAM1 parameters for transition metals and the heavy main group elements. We are also constantly upgrading and expanding the program both as we see areas for improvement and in response to your requests. Thank you for your support, and we look forward to more releases with yet more capabilities in the future.

Dear Colleagues,

This version of AMPAC™ has been a long time coming. It includes a number of new features and capabilities. Also, the 6.0 Manual Supplement has been included here along with components of what was formerly a separate GUI manual. We trust you will find this more useful and convenient. Note that there was no official 6.0 manual.

Many of the advances in the 7.0 version are the result of very deep and sometimes easily overlooked code modifications. In the case of the current version, important changes have been made in the SCF and geometry optimization convergence algorithms that have made AMPAC much faster and more robust. This is reflected in the retirement of several of our old optimizers and a more automated approach to solving convergence and optimization pitfalls.

The GUI has also had a significant face-lift. We have recoded much of this program for portability and consistency of code, application and appearance across Unix and PC platforms. It will now have a more natural look and feel, with many of the modern features you have been asking for. Please let us know what you think.

This version of AMPAC also highlights one of our new key alliances, that with the University of Minnesota to include several of the new AMSOL models especially developed in the context of AMPAC.

Since the release of our last version Michael J.S. Dewar died. We will all miss him and we trust he would have been pleased at where AMPAC is today. As always, it is our goal to provide you with the best tools for your research. Let us hear from you!

Dear Colleagues,

We are very pleased to release AMPAC 8 to our user community! It is the result of many months of development and testing and is (not unexpectedly!) the best version we have ever released.

One of the most important additions to AMPAC is the online manual that you are now reading. This manual has been converted to this electronically readable format as well as having been extensively revised and updated. The manual is accessible from our graphical user interface, making it even more convenient to use and consult. This conversion and updating has taken some time and a good bit of effort, but we think the resulting enhanced usability will help you apply AMPAC in your research endeavors more productively. Avoiding a printed version of the manual will also allow us to reduce costs and keep it more or less instantly up to date and available on our website for quick download.

Our graphical user interface (AGUI) has improved substantially as well. Our new dialog for managing CI options and viewing results will make this newly expanded method (previously the province of specialists only) understandable and informative. A significant number of new display options have also been added including displays of 2D reaction grids and IRC/annealing/reaction coordinates, and the program is completely compatible with Gaussian® g03™. You can also now see multiple cubes and surfaces on the screen at the same time. AGUI is still intuitive and easy to use, but more powerful than ever.

AMPAC itself has come a long way. It has been re-coded for larger systems and all calculations will much more efficiently use memory. AMPAC also has some new tools for reaction studies (CHN, LFORCE, grid) that will speed up location of transition states. The new AMPAC 8 is once again faster than the competition, more capable than any competitor and simply the best semiempirical solution available.

Dear Colleagues,

We are very pleased to release AMPAC 9 to our user community! It is the result of several years of development and testing and is (not unexpectedly!) the best version we have ever released.

Several major additions have been made to AMPAC’s capabilities. We have also added a number of smaller features and upgrades in response to your suggestions and requests. See “New Features” for a complete listing.

We have added the newly-developed PM6 and RM1 semiempirical models. PM6 is especially important in that it includes elements up through Bismuth (excluding the lanthanides). This will greatly extend the reach of AMPAC, especially important for biological molecules and catalysis.

AMPAC’s Graphical User Interface (AGUI) has also been extended and enhanced to support all of the new features. We have also kept pace with the added capabilities of Gaussian® g09™. AGUI remains a complete interface for g09™ and its successors.

In recognition of the changing computing environment that we all live in, we have restructured our licensing policies to reflect your needs. We have standardized categories on computing power and will define that via the number of computing elements (cores) in a particular machine. Please see our price lists online at http://www.semichem.com/pricing/ampac.php.

It’s important to us that as many people as possible get AMPAC in their hands, so we provide generous and flexible site licenses for every class of computer. Semichem™ has also established a single-user site license category for academic institutions that encourages use of AMPAC in lab/class settings.

Again, thanks for your support for the past 16 years. Let us know what you think about AMPAC 9. We are always pleased to hear from you!

Dear Colleagues,

We are very pleased to announce the release of AMPAC 10.

Several major additions have been made to AMPAC’s capabilities. We have also added a number of smaller features and upgrades in response to your suggestions and requests. See “New Features” for a complete listing.

Among the many new features, we added support for much larger calculations using sparse matrix techniques. Additionally, AMPAC now supports a much larger C.I. manifold on systems that support 64-bit integers and floating point numbers.

AMPAC’s Graphical User Interface (AGUI) has also been extended and enhanced to support all of the new features. We have also kept pace with the added capabilities of Gaussian® g09™. AGUI remains a complete interface for g09™ and its successors.

AMPAC has also been enhanced to provide better support for the newest release of our QSAR/QSPR product, CODESSA. The two products together form a powerful tool for studying properties that cannot be easily calculated with traditional computational chemistry software.

In recognition of the changing computing environment, we restructured our licensing policies to reflect your needs. We have standardized categories on computing power and will define that via the number of computing elements (cores) in a particular machine. Please see our price lists online at http://www.semichem.com/pricing/ampac.php.

It’s important to us that as many people as possible get AMPAC in their hands, so we provide generous and flexible site licenses for every class of computer. Semichem™ also established both single- and multi-platform site licenses for academic institutions to encourage the use of AMPAC in lab/class settings.

Finally, I would like to thank the following people for many years of service and contributions to our product line:

Andy Holder - My long-time partner and friend. Although Andy is no longer a part of the Semichem family, he will always be a dear friend.

Todd Keith, John Millam, and Daniel Liotard - In my humble opinion, three of the best programmers and scientists on the planet. They are the glue that makes our products outstanding.

My wife, Jana, who makes my life worthwhile both at home and at work!