[molpro-user] Zr charge 12?

[Jörg Saßmannshausen]

Dear all,

thanks for the quick and plenty replies.

Yes, I am using an ECP and I am using the cc-dpVDZ-PP basis set for Zr. 

However, I did not expect that this will affect the atomic charge to be honest. 
Having said that, different programs have different ways of printing out 
informations and hence it could well be that the program does what it supposed 
to do. 

So if my choice of ecp is reflected in the atomic charge than I am happy.

All the best from a cold London

Jörg

On Wednesday 05 Nov 2014 08:44:01 you wrote:
> Were you perhaps using an ECP? The ECP electrons do not count towards the
> electron count below. Tim
> 
> -----Original Message-----
> From: Molpro-user [mailto:molpro-user-bounces at molpro.net] On Behalf Of Jörg
> Saßmannshausen Sent: 04 November 2014 22:33
> To: Molpro-user at molpro.net list
> Subject: [molpro-user] Zr charge 12?
> 
> Dear all,
> 
> I am using Molpro 2012.1 for a single point calculation of a zirconocene
> compound.
> 
> However, I am a bit confused as I found that in the output file:
> 
>  ATOMIC COORDINATES
> 
>  NR  ATOM    CHARGE       X              Y              Z
> 
>    1  C       6.00    0.035764957    0.153241671    4.680613522
>    2  C       6.00   -2.611512696   -0.279647342    5.072236586
>    3  C       6.00   -3.955822292    1.900884964    4.232018995
>    4  C       6.00   -2.135887526    3.710896778    3.368100458
>    5  C       6.00    0.316559363    2.647474185    3.673722086
>    6  ZR     12.00   -1.870929026   -0.052239589    0.411909274
> 
> I somehow cannot work out why Zr got the charge of 12? That would be Mg or
> is there something I get wrong here?
> 
> All the best from a wet London
> 
> Jörg
> 
> --
> *************************************************************
> Dr. Jörg Saßmannshausen, MRSC
> University College London
> Department of Chemistry
> Gordon Street
> London
> WC1H 0AJ
> 
> email: j.sassmannshausen at ucl.ac.uk
> web: http://sassy.formativ.net
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-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassmannshausen at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
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