DeFT is a density functional moleculat orbital calculation program. Basis sets are prepared for H to Xe. WWW: http://www.chem.uottawa.ca/DeFT.html Potring to 4.0-CURRENT (__FreeBSD_version == 400005) and later versions have been assisted greatly by Glenn Johnson , thanks a lot ! He found a couple of troublesome in optimization using g77 at FreeBSD 4, then it is recommended to use f2c/cc. -- rmiya