[molpro-user] DF-LCCSD(T) for open-shell

Lee E.P.F. E.P.Lee at soton.ac.uk
Wed Oct 3 12:05:58 BST 2012

Dear Authors/Users,

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 ? 

Edmond Lee

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