These bugs apply to the latest released version of MPQC. We encourage
users to submit bug
reports and fixes.
Some older, important 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
- 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.