MPQC Bugs

• If lapack is compiled with recent gcc compilers (>= 3.4) on the Intel architecture (and possibly others), then one of the lapack routines will go into an infinite loop when MPQC is run. To fix this, add the -ffloat-store to the compiler flags for dlamch.f.
• The PGI compiler version 6.1-3 will produce incorrect code when compiling MPQC for IA32. The LYP function produces the wrong answer and there may be other problems. Other versions of the PGI compilers have not be tested.
• Solvation code is incomplete.
• Documentation incomplete and not up-to-date

• The basis sets in the 2.2 are based on old basis sets from the EMSL Basis Set Database. There have been several corrections and improvements to this database. These are now included in MPQC 2.3.

WWW http://www.mpqc.org