Subject: Re: CCL:ab initio MD code

From: "jewar" <[email-masked]>
Date: Fri, 17 Aug 2001 09:05:27 +0800

Dear Yang,
 
   There are some website about the ab initio MD programs.

FHI: http://www.fhi-berlin.mpg.de/th/th.html
VASP: http://cms.mpi.univie.ac.at/vasp/
CASTEP: http://www.tcm.phy.cam.ac.uk/castep/

  Good Luck!

Yun Wang
Dept.of Chem.
Fudan University

---

From: Philip Stortz <[email-masked]>
Date: Fri, 17 Aug 2001 05:45:33 -0600

does any one know if the crystal program or mos-f are really good at
predicting electronic spectra?  i'd like to find a program that can do a
good job on a wide variety of bulk solids without having to tweak the
constants all the time.  of course any other program that works well
would be fine.  i know this is a hard problem to solve and last time i
looked another was that useful, i'd like to save lab time, not use it to
modify constants.  thanks.

-- 
"To invent, you need a good imagination and a pile of junk."
--Thomas Edison 

Philip Stortz, Mad_Scientist_at_Large.  available to take over worlds
large or small.