[molpro-user] Bad Localized Orbitals?

[Peter Knowles]

I can’t reproduce this problem at all. I get solid localised orbitals 3.1 and 4.1, visualising either the cube files with VMD, or (more easily) generating a molden file and using jmol. Please have a look at the files in
https://www.odrive.com/s/252b3e9c-8f69-4875-8f2d-063b88e503ed-589e02ca

Best regards,
Peter Knowles 

> On 9 Feb 2017, at 21:26, Matthias Heger <heger at ualberta.ca> wrote:
> 
> Hello everyone,
> 
> I've been doing a quick LMP2 calculation in Molpro 2015.1 on formaldehyde. My input is fairly straightforward, and attached to the end of this email. With NPASEL=0.07, the domain definitions in the output look like this:
> 
>   Orb.   Atom     Charge      Total
>   3.1    2 C       1.11
>          4 H       0.88        1.99
>   4.1    2 C       1.11
>          3 H       0.88        1.99
>   5.1    1 O       1.31
>          2 C       0.68        2.00
>   6.1    1 O       1.36
>          2 C       0.64        2.00
>   7.1    1 O       1.91        1.91
>   8.1    1 O       1.97        1.97
> 
> When visualizing the localized orbitals, #4.1 looks like I would expect a localized C-H bond orbital to turn out. However, something bad seems to be going on with orbital 3.1:
> http://i.imgur.com/JJn1Kwl.png
> I noticed something similar happening in pentane. The C-H bond orbitals on one end of the molecule looked fine, while those on the other end were quite messy.
> 
> Does anyone know what's going on here? How will this impact my correlation energies?
> 
> Best,
> Matthias
> 
> 
> ***
> basis=vtz
> angstrom
> geomtyp=xyz
> orient,mass
> symmetry,nosym
> geometry={
>    4
> fa
> O          0.0000000000        0.0000000000        0.6034321216
> C          0.0000000000        0.0000000000       -0.6053608971
> H          0.0000000000        0.9357726712       -1.1823928760
> H          0.0000000000       -0.9357726712       -1.1823928760}
> df-hf
> {df-lmp2
> local,npasel=0.07,savorb=3000.2}
> {cube,Formaldehyde_loc
> orbital,occ,record=3000.2,type=local}
> 
> -- 
> 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
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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
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