Benchmarks

Laptop: Time-dependent Hartree-Fock linear response calculation of one excited state of DAPI using the def2-SVP basis set takes 18 minutes on Intel Core i5 (2.3 GHz).

High Performance Computing Cluster: Hartree-Fock single point calculation of a TiO2 cluster (495 atoms) using the def2-SV(P) basis set takes 15 hours 4 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

High Performance Computing Cluster: Hartree-Fock single point calculation of C3free (834 atoms) using the def2-SVP basis set takes 71 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

! DAPI molecule
! Time-dependent Hartree-Fock / def2-SVP
! 379 contracted and 623 primitive basis functions
! SCF energy: -886.9281925110 a.u.
! Excitation energy for S1 state: 0.15501396 a.u.

@jobs
task: response
@end

@method settings
basis: def2-svp
@end

@response
property: absorption
nstates: 1
@end

@molecule
charge: 2
multiplicity: 1
xyz:
N   61.223000   46.723000   45.037000
H   61.344000   46.238000   45.915000
C   60.225000   46.492000   44.129000
C   60.515000   47.237000   42.984000
H   60.012000   47.395000   42.035000
C   62.461000   48.848000   42.457000
H   62.110000   49.287000   41.527000
C   63.490000   49.521000   43.155000
H   63.999000   50.232000   42.511000
C   63.909000   49.118000   44.435000
C   63.311000   48.075000   45.078000
H   63.650000   47.814000   46.077000
C   62.135000   47.563000   44.464000
C   61.708000   47.925000   43.175000
C   65.006000   49.893000   45.092000
N   64.961000   49.918000   46.398000
H   64.147000   49.496000   46.826000
H   65.570000   50.588000   46.850000
N   65.994000   50.563000   44.480000
H   66.072000   50.560000   43.471000
H   66.707000   51.128000   44.925000
C   59.029000   45.673000   44.367000
C   58.378000   44.963000   43.366000
H   58.786000   44.932000   42.360000
C   57.198000   44.238000   43.565000
H   56.809000   43.762000   42.669000
C   56.672000   44.101000   44.922000
C   57.336000   44.947000   45.915000
H   57.015000   44.838000   46.947000
C   58.400000   45.774000   45.609000
H   58.843000   46.342000   46.422000
C   55.602000   43.125000   45.172000
N   54.698000   43.476000   46.123000
H   54.812000   44.226000   46.793000
H   53.800000   43.010000   46.104000
N   55.494000   42.075000   44.449000
H   56.197000   41.873000   43.750000
H   54.716000   41.475000   44.696000
@end