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QuantumPackage / qp2

Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/
GNU Affero General Public License v3.0
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SCF energy #229

Closed abigcoder04 closed 1 year ago

abigcoder04 commented 1 year ago

Dear author, I want to ask about the expected energy result value after scf execution. I see that the expected value of SCF energy in the case given on your official website is only the first 9 decimal places. This is the expected value of SCF energy obtained in the actual test process. As long as the first 9 decimal places are fixed, can the following digits fluctuate. Hope to get your answer!

scemama commented 1 year ago

Hi,yes, then can fluctuate. On Wed, 2023-01-11 at 05:43 -0800, snowflake wrote:

Dear author,

I want to ask about the expected energy result value after scf execution. I see that the expected value of SCF energy in the case given on your official website is only the first 9 decimal places. This is the expected value of SCF energy obtained in the actual test process. As long as the first 9 decimal places are fixed, can the following digits fluctuate. Hope to get your answer!

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