Hi everyone,
Recently I found that there is B3LYP functional in DMol3 after version6.0.
So I chose it as the applied functional for calculation, with DNP basis set and 4.4 basis file.
For comparing the computational rate between different functionals, I calculate the energy.
For example, the model I used in this test is saturated (TiO2)10 cluster, which had been optimized first.
Functional SCF cycles Comput. Time (min)
BLYP 29 2.35
B3LYP 124 152.10
The results showed that the computational time used for B3LYP is much longer than that of BLYP functional.
However, in our background knowledge, the difference of calculation rate between BLYP and B3LYP should not be quite large.
I am wondering if i had wrong setup? or if there is other reason to let the calculation quite slow?
The following is my input using B3LYP functional.
All the setup is the same as using BLYP functional.
Thanks for your reply!
Sincerely,
Cherry
-----Input for Calculation with B3LYP functional-----
# Task parameters
Calculate energy
Symmetry off
Max_memory 12000
File_usage smart
# Electronic parameters
Spin_polarization restricted
Charge 0
Basis dnp
basis_version basfile_v4.4
Pseudopotential none
Functional b3lyp umesh=xcoarse minu=-3
Aux_density octupole
Integration_grid fine
Occupation thermal 0.0020
Cutoff_Global 5.2000 angstrom
Scf_density_convergence 1.0000e-008
Scf_charge_mixing 2.0000e-001
Scf_iterations 250
Scf_diis 6 pulay
# Print options
Print eigval_last_it