mpqc 2.3.1

[Francesco Pietra <frapietra@alice.it>]

Huge thanks to Lennart for putting deb packages of mpqc 2.3.1 on 

http://www.tinyplanet.ca/~lsorense/mpqc/ 

Also huge thanks to Curtis for a very complex MC Search OO input b3lyp that is 
now running with Lennart's mpqc 2.3.1 on four nodes opteron amd64 for an 
intriguing C22H25NO6 molecule. Contrary to the simple input (like for 
water.in), where the calculation spopped before reaching convergence, here we 
are at the 17th iteration and it continues. Hopefully to convergence, we will 
see. There is an extremely long delay after each iteration now, that may 
generate doubts whether the calculation halted or it is only matter of being 
patient.

I realize that with my system I am asking too much to quantum mechanics, and I 
am still far from the complexity of my actual work, where my aim is to 
understand the basis of the processes that I observe spectrally.

Incidentally, is there a need to set the shared memory that mpqc can utilize 
(I have a total of 8GB) or is that automatically recognized?

Although too early for a report, I wished to acknowledge the effective help I 
received from both the amd64 list and the mpqc list.

francesco pietra