[AMBER] - DFT method for heme QM calculation

From: Patil Pranita Uttamrao <bo19resch01001.iith.ac.in>
Date: Tue, 25 May 2021 14:16:13 +0530

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 - 02:00:02 PDT
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