CCL: [CCL]RE: Excited state electronic configurations

 Sent to CCL by: "James Robinson" [James.Robinson]^[prosonix.co.uk]
  Hi,
 If memory serves try to include iop(6/7=3) pop=full gfinput and nosymm
 keyword. Also try to use doublet excited state, and maybe try
 unrestricted hamiltonian too, so change 0 1 to 0 2. I am not an expert
 on this, just adding my 2 pence worth. If I am wrong, I would like to be
 reminded of my own dimness.
 Dr James Robinson
 Prosonix, UK.
 -----Original Message-----
 > From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]
 Sent: 07 November 2006 17:16
 To: James Robinson
 Subject: CCL: Excited state electronic configurations
 Sent to CCL by: "Caroline  Norris" [cn29::sussex.ac.uk] Dear All,
   I am in the process of calculating the potential energy curves of the
 lowest lying excited state of neutral vanadium oxide, and I was
 wondering if there's any way to determine the electronic configuration
 of the excited states. I've been using the pop=npa keyword, but this
 only details the ground state of the complex. Any help would be greatly
 appreciated.
  Thanks in advance,
  Caroline Norris
 cn29::sussex.ac.ukhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt