[molpro-user] Operator in AO basis

[Peter Knowles]

Yes. Here’s what you need.

geometry={Ne}
{matrop
load,lx,oper,lx; print,lx
load,ly,oper,ly; print,ly
load,lz,oper,lz; print,lz
}

Peter

> On 29 Jun 2017, at 16:22, Veacheslav <ep-silon at mail.ru> wrote:
> 
> Dear Molpro,
>  
> Is it possible to print the orbital angular momenta matrices in the basis of atomic orbitals?
>  
> Many thanks,
> Veaceslav
>  
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg