I am keen to know how to calculate the time required for, say 100 atoms for a given basis set, number of processors and the memory using DFT in Gaussian.
The larger the basis set, more cpu time it will take. Memory is not really a factor in DFT calculations, but ya you should give minimum memory required to do that particular calculation
Thank you, i want to know is there any formula to calculate the cpu time for given number of basis functions
Dear Chandra,
It is depend on many factors, different codes have different scales,
for example some codes are order N, and some of them N^3
(N is the number of eigenvalues not atoms--a SCF for C60 is very faster than similar calculation for a 30 atom cluster of a transition metal)
Finally if you check your code user guide, you will find that formula probably, for example time as a function of eigenvalue number (T=f(N)). also parallel processing is an another factor which you may check it.
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