[molpro-user] contracted /uncontracted basis sets in spin-orbit coupling calculation
peaking99 at gmail.com
Tue May 22 05:14:26 BST 2012
In my present spin-orbit coupling calculations (with Version 2008.1 linked
11 Jan 2012, or othert older versions), only uncontracted basis sets have
been used. However, in the manual Version 2010.1, it is said that "More
recently, a new spin-orbit integral program for generally contracted basis
sets has been implemented."
I want to know whats improvements or advantage for SO calculations with
contracted basis sets in Version 2010.1 over older ones.
Any suggestion or comment is appreciated, Thanks!
Max in Beijing.
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