[molpro-user] Zr charge 12?

Timothy Wright Tim.Wright at nottingham.ac.uk
Wed Nov 5 08:44:01 GMT 2014

Were you perhaps using an ECP? The ECP electrons do not count towards the electron count below.

-----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:


 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


Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
Gordon Street

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

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