Author Topic: TDDFT calculations using b3-lyp functional  (Read 4441 times)

golden

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TDDFT calculations using b3-lyp functional
« 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 ;-)




Christof

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Re: TDDFT calculations using b3-lyp functional
« Reply #1 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