[molpro-user] EOM-CCSD capabilities
rmata at cii.fc.ul.pt
Fri Jun 19 11:37:03 BST 2009
The developer responsible for the EOM-CCSD code in Molpro is Dr.
Tatiana Korona. The local implementation is only experimental, but the
conventional code is perfectly functional, allowing for the
calculations of excited states and also properties. It also works for
single point calculations when using a point charge field (if that is
what you mean by embedded). This was used, for example, in J. Chem.
Phys. 130, 014505 (2009).
For an overview on how to use the method, the Molpro Manual (Chapter
25) should suffice. If you have questions about the method itself,
please refer to the J.Chem.Phys. 118 3006 paper and references
therein, or the book "Molecular Electronic-Structure Theory" from
Helgaker et al. If you have questions about the use with Chemshell
(since you are writing from Daresbury), you can also contact me or
On Thu, Jun 18, 2009 at 10:44 PM, Van Dam, HJJ
(Huub)<huub.van-dam at stfc.ac.uk> wrote:
> Dear Colleagues,
> I am planning to do some excited state embedded cluster calculations.
> For high accuracy results I am thinking of using EOM Coupled Cluster
> methods. From a paper in J.Chem.Phys. 118 3006 I gather that such
> methods have been implemented in MOLPRO. However, googling around I have
> found little more about this capability. Could anyone comment on the
> status of this and if you are using it some pointers to information on
> how to use it would be greatly appreciated.
> Many thanks,
> Huub van Dam huub.van-dam at stfc.ac.uk
> Science and Technology Facilities Council phone: +44-1925-603933
> Daresbury Laboratory fax: +44-1925-603634
> Daresbury Science and Innovation Campus
> Daresbury, Warrington
> WA4 4AD
> Scanned by iCritical.
> Molpro-user mailing list
> Molpro-user at molpro.net
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