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Dear Colleagues and Friends,
With this letter we wish to inform you that a new version of the MOLCAS quantum chemistry software has been released (MOLCAS-6). If you are already using MOLCAS, we recommend you to update to this version. There are several reasons why you should do so. The new version has a number of new features. Among them you will find a DFT package. It is not the fastest DFT program in the world but if you are a MOLCAS user you can now perform your DFT calculations without the need to go to another package. And, you can do this using the same basis sets as you are using for your ab initio calculations (for example ANO type basis sets). SCF/DFT calculations can be run in parallel with superlinear speedup. Automatic geometry optimization and transition state search is also available.
MOLCAS-6 is also set up to run for all atoms of the periodic system, with a new set of basis functions adapted to relativistic calculations. This basis set is not yet completely finished (some lanthanides and actinides are still missing) but will be so in the near future. Relativistic calculations can be performed using the CASSCF/CASPT2 code with inclusion of scalar relativistic effects and spin-orbit coupling. A number of applications have already been performed on different types of heavy atoms (third row TM, main group, lanthanides, and actinides) and the results obtained so far are very promising.
You can also perform QM/MM calculations using Amber force fields for the MM part. You need access to the AMBER software in addition to MOLCAS. There is also a program for generating force fields (using the NEMO approach), which can be used in MC/MD simulations. These force fields include many-body interaction through the use of localized polarizabilities for all atoms. A new method has been developed (LOPROP) to compute localized properties.
Apart from these new features, most other modules have improved performance. A new RASSCF program has greatly improved the possibilities for true RASSCF calculations. The closed and open shell coupled cluster codes have been improved. More features of MOLCAS-6 are described on the MOLCAS web page.
MOLCAS has also the ambition to be a development platform. You get access to the source code and can use the utilities of MOLCAS in your own program development.A programmers guide is provided to guide you through the possibilities.
MOLCAS is robust and runs on almost all platforms, including Windows, MAC-OS, Linux and most versions of UNIX. Installation is easy and straightforward.
So, why not check MOLCAS-6 out more carefully. Go to: www.teokem.lu.se/molcas for more information. There you can also run a demo version. If you are already a MOLCAS user, you will get a discount on the price if you have ordered MOLCAS-5 after September 30, 2003.
From now on we shall no longer update MOLCAS-5. Bug fixing will continue until September 30, 2004. After that MOLCAS-5 will be considered obsolete.
Welcome to MOLCAS-6
Best Regards
Bj÷rn Roos
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