Why everybody loves Gaussian? Why it’s needed to make N’th front-end for G while there are so many academic-free QC packages (GAMESS US, PC Gamess, NWChem, ORCA, Priroda, etc ) and even open source ones (Aces III, …) ? Why not to improve file reading code for them?
My knifes:
- G’s slower than other packages (but they explicitly forbid publishing of timings in their outputs)
- G produces less human readable files then other packages, such as GAMESS variants, NWChem, ORCA, Priroda and especially Molpro (the latter is wonderful software, but it’s commercial. Don’t think I’d like to place advertisments here, it’s only my humble opinion)
- It’s more expensive than it’s commerical concurrents, probably it’s the most expensive QC package.
- It requires additional fee for source code (though performance greatly depend on right compilation and choice of BLAS/LAPACK)
- http://www.bannedbygaussian.org/
–
Regards,
Konstantin
My opinion only engages me. This is not the place for a debate regarding
Gaussian or other QC packages.
But in short, at the moment, two QC suites are prevalent in academic
publications: ADF (more expensive than G) and Gaussian, that is doing
a good job, despite some drawbacks. Just want to add that sources
licensing of Gaussian is rather “lenient”.
Louis
Le 15 déc. 2009 à 19:25, Konstantin Tokarev a écrit :
Why everybody loves Gaussian? Why it’s needed to make N’th front-end for G while there are so many academic-free QC packages (GAMESS US, PC Gamess, NWChem, ORCA, Priroda, etc ) and even open source ones (Aces III, …) ? Why not to improve file reading code for them?
My knifes:
- G’s slower than other packages (but they explicitly forbid publishing of timings in their outputs)
- G produces less human readable files then other packages, such as GAMESS variants, NWChem, ORCA, Priroda and especially Molpro (the latter is wonderful software, but it’s commercial. Don’t think I’d like to place advertisments here, it’s only my humble opinion)
- It’s more expensive than it’s commerical concurrents, probably it’s the most expensive QC package.
- It requires additional fee for source code (though performance greatly depend on right compilation and choice of BLAS/LAPACK)
- http://www.bannedbygaussian.org/
–
Regards,
Konstantin
This SF.Net email is sponsored by the Verizon Developer Community
Take advantage of Verizon’s best-in-class app development support
A streamlined, 14 day to market process makes app distribution fast and easy
Join now and get one step closer to millions of Verizon customers
http://p.sf.net/sfu/verizon-dev2dev
Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
avogadro-devel List Signup and Options
On Dec 15, 2009, at 1:25 PM, Konstantin Tokarev wrote:
Why everybody loves Gaussian? Why it’s needed to make N’th front-end for G while there are so many academic-free QC packages (GAMESS US, PC Gamess, NWChem, ORCA, Priroda, etc ) and even open source ones (Aces III, …) ? Why not to improve file reading code for them?
It’s like Microsoft Word and Windows. It’s hard to avoid it because it has the largest market share. It also often has the most features. It’s also somewhat more user-friendly than others. I’ll also be willing to defend the Gaussian fchk and cube file formats. They’re even openly documented now – and fairly easy to parse.
But the whole point of Avogadro is an agnostic front-end. We’d like to support as many packages as possible.
Which reminds me, I need to add the big “table of support” to the Avogadro wiki… (i.e., what external programs Avogadro supports, and what data it imports).
Cheers,
-Geoff