Computational Science
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Feodoran's user avatar
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Feodoran
  • Member for 6 years, 11 months
  • Last seen more than 2 years ago
  • Germany
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Top posts
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3
Optimizing for loops by using Einstein summations instead
Jul 12, 2017
answer
1
Why is potential energy of dimer in DFT scan at large distance not zero?
Apr 27, 2017
answer
1
How can this multidimensional integral be efficiently implemented in python using Gauss-Hermite quadrature
Jul 13, 2017
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25
What exactly is meant by 'multi-configurational' and 'multireference'?
24
combining functools.lru_cache with multiprocessing.Pool
16
Numpy: Multiplying large arrays with dtype=int8 is SLOW
15
While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so?
14
The difference between CASSCF and MCSCF methods