CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for
OLEDs
- From: "Enrico D Ortenzio"
<enrico.dortenzio-x-hotmail.it>
- Subject: CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium
complex for OLEDs
- Date: Thu, 29 Dec 2011 15:41:53 -0500
Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio[a]hotmail.it]
Hello,
i'm new in computational chemistry and i'm learning to use Gaussian03.
For simplest calculations, i.e for smallest molecules, there is no problem...but
when I try to do TDDFT calculations on bigger molecules such as poly(p-phenylene
vinylene)or Iridium complexes such as Ir(ppy)3 i get the following error:
severe error message #2070.
Which are the best settings (for example the Keywords in input files or memory
settings) to make calculations for TDDFT UV-Vis spectra of transition metals
compounds or molecules such as Poly(p-phenylene vinylene), i.e. molecules used
in optoelectronics, and biggest molecules (n atoms 10-60)????
* i use Gaussian03 for job running, GaussView For Input data and ChemBio Office
for Structures Designing
Best Regards,
Enrico D'Ortenzio
enrico.dortenzio a hotmail.it
Via S.Stefano n66, Oricola (AQ), Italy
p.s. sorry for bad english!