[CPMD-list] How can one estimate the error of calculated energy ?

[liu liuxiandong]

Dear CPMD users,

  How can I estimate the error of the energy value of single-point
calculation ?
 For example, I got an energy difference of about 20 kJ/mol of two different
configurations. How can I evaluate the energy difference: is it significant
or negligible ?

In the manual, I cannot find the evaluation from the topic "What accuracy
can I expect?". Thanks for your suggestion.


BEST,

Xiandong Liu
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