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Re: BP86 and TDDFT CODE, Fractional Atomic Coordinates

Thomas Pijper
thomaspijper@hotmail.com

Dear Arshad,

Regarding your first question: TDDFT with BP86 is not programmed yet. As of Firefly 8.0.0, the following functionals can be used for TDDFT:

Exchange only:
SLATER
B88
XPW91
GILL96
XPBE96
OPTX

Correlation (100 % exact exchange):
VWN1RPA
VWN5
PW91LDA
LYP
CPW91
CPBE96

Exchange-correlation:
SVWN1RPA
BVWN1RPA
SVWN5
BVWN5
SLYP
BLYP
GLYP
OLYP
XLYP
BPW91
PW91
PBEPW91
PBE96

Hybrid:
B1LYP
BHHLYP
B1PW91
B3PW91
B3LYP1
B3LYP5
O3LYP1
O3LYP5
X3LYP
PBE1PW91
PBE0

See also the Firefly manual:

http://classic.chem.msu.su/gran/gamess/docs.zip


Kind regards,
Thom



On Mon Sep 23 '13 9:53am, Arshad Mehmood wrote
----------------------------------------------
>Dear Members,
>I have two questions,
>1. During calculation, I found the massage "BP86 DOES NOT YET HAVE TDDFT CODE PROGRAMMED". Is it due to the older version of Firefly being used by me or this Functional is not programmed yet?

>2. Can we directly use the Fractional Atomic Coordinates in firefly input?

>Regards,

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