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