Summary of the
MoleCVUE Planning Session
May 31 - June 1, 2007
Discussions were held on the afternoon of
May 31 and the morning of June1. All in attendance at the meeting were
invited to contribute.
DeTuri agreed to serve as Program
Chair for next year. Kevin Range agreed to serve as Program Chair elect.
- Vince suggested holding next year's meeting at Ithaca College.
There was no objection. Vince will look into the details to see if
this would be feasible.
- Memorial Day week is viewed as the best time for the meeting.
- Topics for next year's meeting were requested. The following
list was generated.
- Three-dimensional "printer" - can it be used for molecular
- MathJournal (xthink.com)
- Computations on solid state systems - use of periodic
- Solvation and use of periodic boundary conditions
- Electronic energies and shapes of orbitals
- Quantum Monte Carlo
- Dynamics - recommended packages and potential problems
- This issue was discussed last year and the same comments apply
this year. All agreed that a separate student workshop session would
be worthwhile. This could be an additional day before the rest of the
meeting or it could run in parallel.
- It was noted that costs for students (and faculty) are becoming
a problem for participants and could dampen enthusiasm. GH will speak
with the administration at E-town about this issue.
- CS and JF will work on generating some student sessions.
- The 2007 MAALACT will
be held at E-town on the first weekend in November. The MoleCVUE group
has been invited to present an hour-long session and there was
enthusiasm for doing this.
- CS proposed looking
at a set of problems involving solvation of various ions and how they
would be treated with different computational packages. Particular
- glycine vs. the
glycine zwitterion - which is more stable under which conditions?
- nitrate vs. acetate
ions - heat of solution for nitrate salts typically more endothermic
than for acetate salts. Can computational tools indicate why?
- sodium vs. silver
ions - the chlorides form the same crystal structure, so why is one
soluble and the other not?
- These problems could
be used as vehicles to present different computational and
visualization tools. Issues to address:
- Why is the system
- How do the different
- How can the system be
visualized? Visualization can be either with static pictures or
- CS will assign tasks
and put all the material together for the meeting.
- MoleCVUE product
- JR proposed
developing a "product" to contribute the the chemistry community
- CS suggested
soliciting computational chemistry problems with pedagogical content
- It was suggested that
WebMO be used as the method of choice for addressing such problems,
although other methods can be developed as well.
- This may be discussed
more at future meetings.