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

Hans-Joachim Werner 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.
Best regards
Joachim Werner

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 ? 
> Regards,
> Edmond Lee
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list