From owner-chemistry \\at// ccl.net Sun May 31 11:19:01 2015 From: "Kaushik Hatua kaushikhatua-x-yahoo.in" To: CCL Subject: CCL: Best DFT for transition elements Message-Id: <-51409-150531111535-7235-cAxdac+z2cmC44+ppphDfg|a|server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="_D77CAB14-4B53-4BC4-9440-062B8131DD9D_" Date: Sun, 31 May 2015 20:44:58 +0530 MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua-*-yahoo.in] --_D77CAB14-4B53-4BC4-9440-062B8131DD9D_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="Windows-1252" Can anybody suggest me for following 1. Best DFT for optimization of transition (1st and 2nd) row elements organ= ometallic compounds. 2. property evaluation such as dipole moment, magnetic moment, excited stat= e character, thermochemistry etc. 3. Whether we need all electron basis or ECP for property evaluation 4. Whether we need relativistic correction or not Any help would be appreciated. Thanks in advance. Sent from Nokia Lumia = --_D77CAB14-4B53-4BC4-9440-062B8131DD9D_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="Windows-1252"
Can anybody suggest me for following
1. Best DF= T for optimization of transition (1st and 2nd) row elements organometallic = compounds.
2. property evaluation such as dipole moment, magnetic moment= , excited state character, thermochemistry etc.
3. Whether we need all e= lectron basis or ECP for property evaluation
4. Whether we need relativi= stic correction or not

Any help would be appreciated. Thanks in adva= nce.

Sent from Nokia Lumia
= --_D77CAB14-4B53-4BC4-9440-062B8131DD9D_--