CCL:G: pqs 3.3 and PQSMol 1.2

[Jozsef Csontos <jozsefcsontos(!)creighton.edu>]

 Sent to CCL by: Jozsef Csontos [jozsefcsontos+/-creighton.edu]
 Hi,
 it depends on what you want to calculate.
 I'm sure that you are gonna get meaningful suggestions if you give us a
 little bit more details.
 Every package has its benefits and shortcomings.
 General suggestions, which are free of charge and can cover large part
 of the possibilities available in Gaussian, are:
 NWChem, Orca, Gamess-US. They also have extra capabilities, which are
 not implemented in Gaussian.
 There are several other possibilities including free (MPQC, Dalton,
 Abinit, CPMD, deMon, etc) and commercial competitors as well.
 All the best,
 Jozsef
 On Fri, 2007-12-07 at 13:13 -0500, Aleksandra N Rudnitskaya
 aleksandra.rudnit001|-|umb.edu wrote:
 > Sent to CCL by: "Aleksandra N Rudnitskaya"
 [aleksandra.rudnit001(_)umb.edu]
 > Hi, All
 >
 > What do you think about sofware PQS 3.3 and PQSMol 1.2?
 > Is it appropriate for academic calculation? I mean is it a good idea to
 switch from Gaussian03 to PQS software? I work with G03 on my laptop and we want
 to start our unix machine but its expansive for department because we have to
 buy a license for the whole departmentso, can you make any recommendations. If
 this particular software is not good enough  you wouldnt switch to it  what is a
 good cheap alternative?
 >
 > Thank you very much
 >
 > Aleksandra>
 >
 --
 Jozsef Csontos, Ph.D.
 (jozsefcsontos_at_creighton.edu)
 Department of Biomedical Sciences
 Creighton University,
 Omaha, NE