While I've no idea of the specific reasons, there are many possibilities. Q-Chem could be more robust, have better support, be faster for the type of calculations CEP2 needs to perform, work on more kinds of platform than the open source alternatives, be better adapted to working in a distributed grid environment, etc.

The details of the agreement between Q-Chem and the CEP2 group are no doubt confidential, but generally speaking academic institutions tend to get a break as regards pricing for software. I see no problem if, as part of the agreement, the CEP2 results can be used to improve the original software as a minor side benefit. Seems like a win-win situation all around.

Hi there,

We use Q-Chem for a number of reasons.

One of which is that the group has a strong connection to the software, and hence has a good working knowledge of it; something which is essential to get good performance, and to tweak it to work on the grid. Secondly if you look at Q-Chems own web-page:

http://www.q-chem.com/qchem-website/about-qchem4.html

you will see that they provide this software free of charge.

You are wrong in thinking that Q-Chem get some kind of advanced feed of our results - they can get them through https://cepdb.molecularspace.org/ if they want them, like the rest of the community. Actually, the results we get are unlikely to form the basis of a giant software improvement push from Q-Chem, since the algorithms are pretty stable, and we don't push out experimental algorithms onto the grid for obvious reasons, but I guess they could be used to benchmark against other new techniques. Again, if they wanted to do this, they could always use https://cepdb.molecularspace.org/ (as could any other open-source or for profit company)

WRT experimental research groups, validation and calibration is essential for the project to succeed. We get those results with whomever will work with us, and have worked with many different experimental groups. It just so happens that the work with Bao has been published and so is higher profile.

The whole point in both publishing, and putting our data online is so that people can see it. Anyone. If this means, by looking on this website, a company get a promising molecule and make money by developing a breakthrough organic solar cell then surely the salient point is that we have achieved a breakthrough in renewable energy. Sure, someone will make money - but that isn't really the point...

These projects by their own nature involve partners from the general public (like yourself), academia (like ourseleves, the Bao Group, etc.) and industry (IBM, Q-Chem). We are all (together) working to make a difference. Thank you for donating your compute time to the CEP. If you are uncomfortable with our explanations, let us know.

Yes, I knew they offered the software for free. Why? Last time I checked, healthy corporation were entirely motivated by greed. Has that changed? I must have missed the article in New York Times ... Here is similar complaint made by another cruncher on GPUGRID.net


"If you are uncomfortable with our explanations, let us know." Thanks. Here are the unanswered questions from my previous comment.


1: "May I ask what other software CEP2 tried out before deciding to go with Q-Chem?"

Did you try any open source software? If not, perhaps a software from a competing company?


2: "Who owns privately held Q-Chem?"

They seem to have a small US-based staff of 1-4 people, and their executive director is Jing Kong. According to CEP2's listing of research participants, the other two are Yihan Shao and Zhenting Gan. All three educated in China.


3: "BTW, is Zhenan Bao, of Bao Research Group, still sitting on LG's science advisory board?"

Y/N?


"Sure, someone will make money - but that isn't really the point..." True, it isn't the point - as long as they do it in a transparent manner, risking their own money. I'm all for companies profiting from the publicly available results. What I'm questioning is what happens before those results are published. If Harvard had kept this research project as a pure play academic project, as in not involving the public through WCG, then the boundaries would never have come into question.

Despite my concerns regarding the fluid pre-publishing boundaries between CEP2 and different commercial interest groups, I'm going to continue to crunch this project. Super cheap solar panels would solve many problems.