[molpro-user] Bad Localized Orbitals?

[Matthias Heger]

Dear Peter,

thank you for your reply! After looking through your files and seeing 
the same thing, I finally realized that the problem was actually very 
mundane. The two cube files default to the unfortunate isovalues of 
about 0.103 and 0.013 in Chimera, and it seems I didn't pay close enough 
attention to spot the difference between those numbers.

So, everything is ok. No reason to worry.

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

Am 10-Feb-2017 um 11:23 AM schrieb 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
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> 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,
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> Ffôn: +44 2920 879182
> Ebost: KnowlesPJ at Caerdydd.ac.uk
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