CCL:G: ROHF/analytic Hessian and f,g,h functions?
- From: "Rzepa, Henry" <h.rzepa++imperial.ac.uk>
- Subject: CCL:G: ROHF/analytic Hessian and f,g,h functions?
- Date: Fri, 17 Mar 2006 16:47:45 +0000
Sent to CCL by: "Rzepa, Henry" [h.rzepa+/-imperial.ac.uk]
Could anyone advise on what quantum codes support analytic 2nd derivatives
for open shell ROHF wavefunctions with a basis which includes f functions
G03 does not do this ; GAMESS(US) does so only for bases without
f and higher, Jaguar does not. Before trying the rest of the breed,
I thought I might ask this list?
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs%x%mac.com
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial
College London, SW7 2AZ, UK.
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