Re: [AMBER] DFT method for heme QM calculationPranita,

From: Robert Molt <>
Date: Tue, 25 May 2021 15:51:46 -0400

The gentleman in question was advised on the GAMESS forum to read some
review papers about DFT by various suggested authors, including specific
links to review articles to make an informed choice. He has since
migrated to the AMBER forums to ask the same question, uninterested in
reading the articles suggested to him by 3 or 4 different GAMESS people.

On 5/25/21 3:26 PM, Matthew Guberman-Pfeffer wrote:
> Hi Pranita,
>> I am trying with B3LYP as a DFT method as suggested in the AMBER
>> tutorial but it has proved to have few drawbacks.
> What tutorial? What drawbacks? Can you please be more specific. I’ve been using Amber and the Amber QM/MM interface to study heme systems over the past few months, so I may be able to help if I know what is the problem. Regarding the level of theory, B3LYP is fairly standard, but there are better functionals for modeling spin state energetics or spin-crossover processes; the choice depends on the question you want to answer.
>> I want to know if there
>> is any other DFT method which I should prefer for the heme group.
> What about the heme group do you want to model (e.g. UV-vis absorption, redox potentials, spin state energetics, etc.)?
> Best,
> Matthew
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Dr. Robert Molt Jr.
AMBER mailing list
Received on Tue May 25 2021 - 13:00:02 PDT
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