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

 Sent to CCL by: "Derosa-Latech" [pderosa(!)]
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.
----- Original Message -----
 From: "Jim Kress" <owner-chemistry _>
 To: "Derosa, Pedro " <pderosa _>
 Sent: Thursday, October 27, 2005 12:30 PM
 Subject: CCL:G: G: Filters; really Gaussian, Inc. and funding
 Sent to CCL by: "Jim Kress" []
With regard to the claims made about Gaussian self funding, let us look at a
 few excerpts from
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
 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
 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
 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
 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
 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'
 -----Original Message-----
 From: (Michael Frisch)
 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{:} (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
 -= This is automatically added to each message by the mailing
 script =- To recover the email address of the author of the
 message, please change the strange characters on the top line
 to the , sign. You can also look up the X-Original-From: line
 in the mail header.>