CCL:G: Filters; really Gaussian, Inc. and funding

["Derosa-Latech" <pderosa===latech.edu>]

 Sent to CCL by: "Derosa-Latech" [pderosa(!)latech.edu]
I am reading all this discussion about Gaussian and every e-mail I
 read
 sound reasonable so I certainly do not know who is right.  however I'd
 like
 to make a couple of comments.  This started by a request for CCL to
 filter
 out e-mails requesting help for problems with Gaussian, the argument
 was
 that Gaussian is developed with taxpayer money, yet we have to pay to
 get it
 and we do not even get appropriate support when problems arise.
 Although I
 can see some logic in this request as a Gaussian user I believe it is
 unfair
 that another resource to get some help closes for us, there should be
 other
 ways to make Gaussian hear our voice than forcing their users to change
 codes because nobody wants answers their questions to complain about
 Gaussian policies.
However the discussion is now about whether is legal, ethical, moral,
 or
 whatever to pay for a software developed with taxpayers money.   I
 think the
 topic is not that easy to deal with.  The response to Mike's Frisch
 claim
 that Gaussian finance itself was a list of papers introducing some of
 the
 methods implemented in Gaussian that were not financed by Gaussian but
 is
 most cases by taxpayer money through grants.  Well, isn't every
 computational chemistry software the implementation of a theory that
 all or
 in part was developed by somebody that got a grant to do that? does
 that
 mean not computer chemistry code should be commercial? As a young
 Faculty
 (meaning no money to buy anything) it would be great, but what if
 nobody
 wants to spend their time writing and optimizing a code and (even more
 difficult) taking calls or e-mails from users that cannot make it work?
 I
 have developed codes and use codes developed by somebody else, my
 research
 is about getting results from simulation methods, most of the time I
 cannot
 afford the time it would take for me to write my own code, thus I pay
 for
 somebody else to implement, in an optimize code, the theory or theories
 I
 want to use to study a problem.  Even if all the theories behind a
 software
 was developed out of government money, writing a code certainly does
 add a
 value.  We could certainly discuss how much would it be reasonable to
 pay
 for that service.
Anyway, I am probably totally wrong, I was just trying to get away
 from a
 proposal I need to write.
 Pedro
----- Original Message -----
>  From: "Jim Kress ccl_nospam---kressworks.com" <owner-chemistry _
>  ccl.net>
 To: "Derosa, Pedro " <pderosa _ latech.edu>
 Sent: Thursday, October 27, 2005 12:30 PM
 Subject: CCL:G: G: Filters; really Gaussian, Inc. and funding
>  Sent to CCL by: "Jim Kress" [ccl_nospam##kressworks.com]
> With regard to the claims made about Gaussian self funding, let us
>  look at
>  a
>  few excerpts from
>  http://www.gaussian.com/g_brochures/g03_new.htm
> entitled "What's New in Gaussian 03" taken from the Gaussian
>  web site.
>  The
>  numbers to the left with the ) are the references listed on the page from
>  the Gaussian web site.
>  3) B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506
>  (1997).
>  Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and
>  in Ionic Solutions
>  with a Unified Integral Equation Method: Theoretical Bases, Computational
>  Implementation, and Numerical Applications
>  The authors acknowledge the Consiglio Nazionale delle Ricerche (CNR) for
>  financial support.  No Gaussian Inc. here.
>  5) M. Cossi, N. Rega, G. Scalmani and V. Barone, J. Chem. Phys. 114, 5691
>  (2001).
>  Polarizable dielectric model of solvation with inclusion of charge
>  penetration effects
>  The authors acknowledge - no one
>  6) M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem Phys. 117, 43
>  (2002).
>  New developments in the polarizable continuum model for quantum mechanical
>  and classical calculations on molecules in solution
>  The authors wish to thank M. J. Frisch ~Gaussian, Inc.! for helpful
>  discussions (not money). The technical support by the CIMCF ~Centro
> Interdipartimentale di Metodologie Chimico-Fisiche, University of
>  Naples!
>  is
>  also acknowledged. No Gaussian Inc. here.
> 18) H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D.
>  Daniels,
>  G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001).
>  Ab initio molecular dynamics: Propagating the density matrix with Gaussian
>  orbitals
>  This work was supported by the Natural Science Foundation (CHE-9982156 and
>  CHE-9874005), the Office of Naval Research (GAV), and Gaussian, Inc. We
>  would like to acknowledge Professor Jack Simons for his input on a
> preliminary version of this manuscript. Note the use of government
>  funding.
>  20) H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E.
>  Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002).
>  Ab initio molecular dynamics: Propagating the density matrix with Gaussian
>  orbitals. III. Comparison with Born-Oppenheimer dynamics
>  This work was supported by the National Science Foundation (Grants Nos.
>  CHE-9982156, CHE-9874005, and CHE-0131157), the Office of Naval Research
>  ~GAV! and Gaussian, Inc. An allocation of computer time from the Center of
>  High Performance Computing at the University of Utah is gratefully
>  acknowledged.  Note the use of government funding.
>  23) M. Klene, M. A. Robb, M. J. Frisch, and P. Celani, J. Chem. Phys. 113,
>  5653 (2000).
>  Parallel implementation of the CI-vector evaluation in full CIÕCAS-SCF
> This work was supported in part by Gaussian Inc., PA, USA. All
>  computations
>  were carried out on an IBM SP2 funded jointly by IBM UK and HEFCE ~U.K.!.
>  Note the 'in part' funding reference to Gaussian Inc.
>  52) F. Neese, J. Chem. Phys. 115, 11080 (2001).
>  Prediction of electron paramagnetic resonance g values using coupled
>  perturbed Hartree-Fock and Kohn-Sham theory
>  The author acknowledges - no one
>  55) B. Mennucci, J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J.
>  Devlin, S. Gabriel, and P. J. Stephens, J. Phys. Chem. A 106, 6102 (2002).
> Polarizable Continuum Model (PCM) Calculations of Solvent Effects on
>  Optical
>  Rotations
>  of Chiral Molecules
>  One of us (P.J.S.) is grateful to the National Science Foundation for
>  financial support (Grant CHE-
> 9902832). B.M and J.T are grateful to the Italian CNR (through Agenzia
>  2000
>  project) for financial support.  Note the use of government funding.  No
>  Gaussian Inc. here.
>  These are just a few of the examples I could easily acquire.  The more
>  recent references are either listed 'in prep' or in journals to which I do
>  not have access.
>  In any case, it would appear the claim of 'pure Gaussian funding' is
>  overstated.  So, Federal Government funding IS being used to develop
>  Gaussian products, even if it is 'indirect', Gaussian still directly
>  benefits from others being forced to provide money for this 'indirect'
>  support.
>  Jim
> >  -----Original Message-----
> >  From: frisch_+_gaussian.com (Michael Frisch)
> >  [mailto:owner-chemistry,ccl.net]
> >  Sent: Thursday, October 27, 2005 9:13 AM
> >  To: Kress, Jim
> >  Subject: CCL:G: Filters; really Gaussian, Inc. and funding
> >  Sent to CCL by: frisch{:}gaussian.com (Michael Frisch)
> >  People are certainly entitled to their own opinions about our
> >  company, but I think this discussion is based on some
> >  assumptions which are just plain wrong.
> >  Gaussian, Inc. has been around for 18 years and has never
> >  received any direct government grants.  We were a
> >  subcontractor in one SBIR grant given to another company ten
> >  years ago, and we once received a small contract which paid
> >  travel expenses for one person we work with to spend a few
> >  weeks with us and put in a feature which a government lab
> >  particularly wanted.  We've paid for about 75 man-years of
> >  work on our software over the past 15 years, and these two
> >  small contracts account for about 1/2 man-year of that.  The
> >  rest, including absolutely everything we've done in the last
> >  10 years and 99.5% of what we've done in the last 15 years,
> >  has been paid for out of license fees.
> >  Personally, I've worked on the software for over 20 years
> >  without any government support for either my salary or
> >  equipment I used.
> >  We do collaborate with various academic research groups, but
> >  we subsidize their research both with cash (again coming from license
> >  fees) and with the time of scientists employed by Gaussian, Inc.
> >  who are paid from license fees.
> >  Thus, the implication that Gaussian's products have been
> >  produced substantially or primarily with government funding
> >  is simply wrong.
> >  This was an accurate statement about Gaussian 82, but I don't
> >  see many questions on this list about that program -- people
> >  seem to be using the versions we've produced in the last two
> >  decades, for which the implication is false.
> >  Michael Frisch
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