CCL: Accurate Volomes
- From: John McKelvey <jmmckel]-[gmail.com>
- Subject: CCL: Accurate Volomes
- Date: Thu, 19 Nov 2009 14:05:31 -0500
Sent to CCL by: John McKelvey [jmmckel(a)gmail.com]
Folks,
I found the answer.. If one has ever tried computing pi to .01
accuracy using a random number generator and the circle inscribed in a
square method, one immediately requires a Huge! number of points..
For volume accuracy for Carbon using 6-311+G* it was necessary to
raise the number of points in boihrs**3 from the default value of 20
to a value of 40,000...
Cheers!
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel ~~ gmail.com