Re: [AMBER] - DFT method for heme QM calculation

From: Dawid das <>
Date: Tue, 25 May 2021 15:30:25 +0200

Dear Pranita,

There are hundreds of exchange-correlation functionals (XCFs) for DFT
available. Their accuracy depends on the property of
interest as well as the molecular system you are interested in. My advice
is to look for papers on systems similar to heme
where the quantity you are interested in was calculated and if plausible
benchmarked against experimental results or
results obtained with more advanced electronic structure methods.

If I can I will give you more advice but you need to tell me more details
on what you want to do.

Best regards,
Dawid Grabarek

wt., 25 maj 2021 o 10:46 Patil Pranita Uttamrao <>

> Dear AMBER developers and users,
> I am trying to do the QM calculations for the heme group using gamess
> package. I am trying with B3LYP as a DFT method as suggested in the AMBER
> tutorial but it has proved to have few drawbacks. I want to know if there
> is any other DFT method which I should prefer for the heme group. I will
> kindly appreciate your suggestions.
> Thanks in advance,
> Pranita Patil
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Received on Tue May 25 2021 - 07:00:02 PDT
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