CCL: Which program to optimize the crystal structure of transition metal complex?

 Sent to CCL by: Mariusz Radon [mariusz.radon---gmail.com]
 Dear Colleagues,
 Some time ago I have asked you which program would you recommend for
 periodic calculations on transition metal complex in various spin
 states (the spin should be under control). Characteristic for my
 crystal structure is rather large elementary cell and well-isolated
 molecules of the TM complex.
 Thank you very much for your answers, where you suggested many
 different programs, including both free and commercial software. Based
 on the presented arguments and (sketchy) reading of the
 webpages/documentation I am not able to pinpoint "best" program for
 our task in a fully conscious way.  Our present choice is SIESTA (of
 course, not ruling out other free programs).
 Best regards,
 Mariusz Radon
 On Tue, Nov 24, 2009 at 9:40 AM, teorica.ch(~)unito.it
 <owner-chemistry^ccl.net> wrote:
 >
 > Sent to CCL by: teorica.ch()unito.it
 >
 > CRYSTAL  allows  optimization of structures
 > with transition metals in different magnetic phases.
 > Hamiltonian: HF, DFT, and hybrids (B3LYP)
 >
 > See:
 > http://www.crystal.unito.it
 > => Features
 > => Applications
 > => Tutorials => Magnetic properties
 >
 > There is a license fee, to access executables download
 >
 > Best regards,
 >
 > Carla Roetti
 > Theoretical Chemistry Group - Torino
 >>
 >>
 >> ------------------ Messaggio originale -------------------
 >> Oggetto: CCL: Which program to optimize the crystal
 >> structure of transition metal complex?
 >> Da:      "Mariusz Radon
 mariusz.radon(0)gmail.com"
 >> <owner-chemistry|a|ccl.net>
 >> Data:    Ven, 20 Novembre 2009, 7:25 pm
 >> A:       "Roetti, Carla "
 <teorica.ch|a|unito.it>
 >> ----------------------------------------------------------
 >>
 >>
 >> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com]
 >> Dear Colleagues,
 >>
 >> I am looking for a program being able to optimize the
 >> crystal
 >> structure of transition metal complex (molecular structure
 >> and unit
 >> cell parameters) at DFT level. An important point is that
 >> I must be
 >> able to control the spin state of the complex, because I
 >> would like to
 >> perform such optimizations for different spin states in
 >> order to
 >> capture the influence of the spin state on the molecular
 >> structure and
 >> packing in the crystal.
 >>
 >> Could you recommend me any program capable to achieve this
 >> goal
 >> (preferably, but not necessarily free software)? Thank you
 >> in advance
 >> very much.
 >>
 >> Best regards,
 >> Mariusz Radon
 >>
 >>
 >>
 >> --
 >> Mariusz Radon, PhD student
 >> Department of Theoretical Chemistry
 >> Jagiellonian University
 >> http://www.chemia.uj.edu.pl/~mradon
 >> mradon /at/ chemia.uj.edu.pl
 >> (PGP public key available on the website)
 >>
 >>
 >>
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 --
 Mariusz Radon, PhD student
 Department of Theoretical Chemistry
 Jagiellonian University
 http://www.chemia.uj.edu.pl/~mradon
 mradon /at/ chemia.uj.edu.pl
 (PGP public key available on the website)