From owner-chemistry@ccl.net Sat Feb 27 15:45:01 2016 From: "Vijay Singh Parmar vsparmar|a|iiserb.ac.in" To: CCL Subject: CCL: ZFS calculation of Single-Ion-Magnet Message-Id: <-52063-160227153920-18914-GTN2CVnCUo9SOLpQ3tthlw(a)server.ccl.net> X-Original-From: Vijay Singh Parmar Content-Type: multipart/alternative; boundary=94eb2c07f7f4ab25ad052cc668a6 Date: Sun, 28 Feb 2016 02:08:45 +0530 MIME-Version: 1.0 Sent to CCL by: Vijay Singh Parmar [vsparmar-*-iiserb.ac.in] --94eb2c07f7f4ab25ad052cc668a6 Content-Type: text/plain; charset=UTF-8 Respected computational chemists, I am a beginner in computational chemistry. I am trying to calculate the ZFS parameters of a single-ion-magnet(showing slow relaxation of magnetization below 5 Kelvin) using ORCA and Guassian09. My concern here is: Should I try the zfs calculation after geometry optimization of the structure or we should directly use the coordinates from x-ray diffraction data of the single crystal collected at 140K? Thanks in Advance -- Vijay Singh Parmar Department of Chemistry Contact: +91-9691888500 IISER Bhopal Bhouri --94eb2c07f7f4ab25ad052cc668a6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Respected computational c= hemists,

I am a beginner in computational chemist= ry.

I am trying to calculate the ZFS parameters of = a single-ion-magnet(showing slow relaxation of magnetization below 5 Kelvin= ) using ORCA and Guassian09.

My concern here = is: Should I try the zfs calculation after geometry optimization of the str= ucture or we should directly use the coordinates=C2=A0from x-ray diffractio= n data of the single crystal collected at 140K?

Thanks in Advance=C2= =A0

--
Vijay Singh Parmar<= /font>
Department of Chemistry=C2=A0
Contact: +91-9691888500IISER Bhopal
Bhouri
=
--94eb2c07f7f4ab25ad052cc668a6--