[molpro-user] DF-LCCSD(T) for open-shell
E.P.Lee at soton.ac.uk
Wed Oct 3 12:05:58 BST 2012
Am I correct that new features of molpro2012 includes the following:
- Density fitted local coupled-cluster methods: DF-LCCSD(T), DF-LUCCSD(T), DF-LRPA
Can DF-LUCCSD(T) deal with open-shell molecules ? From the online molpro2012 manual, it has only the following in 31 LOCAL CORRELATION TREATMENTS:
The local correlation program of MOLPRO can currently perform closed-shell LMP2, LMP3, LMP4(SDTQ), LCISD, LQCISD(T), and LCCSD(T) calculations.
This suggests that it cannot deal with open-shell species. Am I correct ?
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