TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: golden on September 05, 2012, 04:33:03 PM

Title: TDDFT calculations using b3-lyp functional
Post by: golden on September 05, 2012, 04:33:03 PM
Dear all,
   I want to use b3-lyp functional to my system, to do a TDDFT calculation.  But escf can not be run using RI functional, Is there any other way that I can run a TDDFT calculation using b3-lyp functional ?

Thank you in advance ;-)



Title: Re: TDDFT calculations using b3-lyp functional
Post by: Christof on September 15, 2012, 09:42:11 PM
Hi,

do you really need the RI-approximation for your system? If you just choose B3LYP without the RI, escf should just work fine...
Thats at least my experience...

Best regards Christof