CCL:G: natural transition orbital analysis



 Sent to CCL by: [p.d.jarowski##surrey.ac.uk]
 Hi Everyone,
 I have encountered a similar problem. Mainly, once the orbitals are saved, where
 are they saved and how does one view them? The chk file has many orbitals
 contained within. The gaussian manual says that the orbitals are overwritten,
 which ones? Do we view the HOMO and LUMO and assume these are the NTOs of
 interest. An alternative is to use the Nancy code, but this requires huge wrf to
 be written and may require one to recalculate the TD. I have used Nancy before
 but the steps involved are a bit cumbersome. It would be better to be able to do
 it directly with Gaussian.
 Best Regards,
 Peter
 ________________________________________
 > From: owner-chemistry+p.d.jarowski==surrey.ac.uk(-)ccl.net
 [owner-chemistry+p.d.jarowski==surrey.ac.uk(-)ccl.net] On Behalf Of meishway
 linkon meishwaylinkon###yahoo.com [owner-chemistry(-)ccl.net]
 Sent: Saturday, July 20, 2013 8:18 AM
 To: Jarowski PD Dr (Physics)
 Subject: CCL: natural transition orbital analysis
 Sent to CCL by: "meishway  linkon" [meishwaylinkon[-]yahoo.com]
 hello,
  before i sent a question about NTO analysis, i got information from some CCl
 past questions. i found its route section
 # opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO,saveNTO)
  am wondering why the word opt is used? is it necessary to carry NTO analysis,
 as structure is already ground state optimized.
 secondly,  what does mean "density=transition=1" why it is written 1
 here?
 thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt