[molpro-user] OSV/PNO Local Methods

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Sat Feb 18 11:48:29 CET 2017

Hallo Matthias,
our new PNO-LCCSD methods are not released yet. In Molpro2015 there is only pno-lmp2 and pno-lmp2-f12.
df-lccsd(t)-f12 calls the old pao-based program, and this does not have throsv or thrpno options. pno-lmp2[-f12] should just work with default options.
Best wishes
> Am 17.02.2017 um 22:17 schrieb Matthias Heger <heger at ualberta.ca>:
> Hello everyone,
> I've started looking into OSV-/PNO-based local methods and I have two questions. First, when I try to call {df-lccsd(t)-f12, throsv=...} in Molpro 2015 as suggested in the "Getting started" manual (section 17.4.3), I get an "OSV method not yet implemented" error. Am I missing something here?
> Second, is there a way to save specific PNOs or OSVs from the local calculations for later visualization?
> Best,
> Matthias
> -- 
> Dr. Matthias Heger
> Department of Chemistry, University of Alberta
> 11227 Saskatchewan Drive NW
> Edmonton, AB T6G 2G2, Canada
> Office: CCIS 4-151
> Email: heger at ualberta.ca
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de

More information about the Molpro-user mailing list