[molpro-user] DF-LCCSD(T) for open-shell
werner at theochem.uni-stuttgart.de
Wed Oct 3 12:18:48 BST 2012
Yes, DF-LUCCSD(T) can treat high-spin open-shell molecules using RHF reference functions. However, it is still
somewhat experimental and therefore not yet fully described in the manual. Nevertheless, you can try to use it in 2012.1,
just as the closed-shell program.
An extension to DF-LUCCSD(T)-F12 is already functional in the development version and will be added to 2012.1 soon.
Am 03.10.2012 um 13:05 schrieb "Lee E.P.F." <E.P.Lee at soton.ac.uk>:
> 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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