Table 2. Comparison of the Timings to Compute Different Excited-State Properties of the Molecule Tyrosine with Different Electronic Structure Methods and SchNarc15a.
| method | processor | time [s] |
|---|---|---|
| Energies (13 States) | ||
| ADC(2) | CPU | 2,160 |
| TDDFT | CPU | 724 |
| CASSCF | CPU | 5,719 |
| CASPT2 | CPU | 7,972 |
| SchNarc | CPU | 1.5 |
| SchNarc | GPU | 0.03 |
| Energies + Gradients (13 states) | ||
| ADC(2) | CPU | 9,280 |
| TDDFT | CPU | 5,938 |
| CASPT2 | CPU | 129,389 |
| SchNarc | CPU | 2 |
| SchNarc | GPU | 0.1 |
| Hessian (1 State, Frequency) | ||
| ADC(2) | CPU | 11,760 |
| SchNarc | CPU | 97 |
| SchNarc | GPU | 15 |
| Approximated NACs (All States) (Not Implemented for QC Methods) | ||
| SchNarc | CPU | 1,260 |
| SchNarc | GPU | 186 |
a
2x Intel Xeon E5-2650 v3 CPUs and GeForce GTX 1080 Ti GPUs are used for computations. In order to keep the notation short ADC(2) refers to ADC(2)/def2-SVP, CASSCF to CASSCF(10,9)/ano-rcc-vDZP, CASPT2 to MS-CASPT2(10,9)/ano-rcc-vDZP, and TDDFT to TDDFT/B3LYP/def2-SVP. The programs Turbomole672 (for ADC(2)), openMolcas310 (for CASSCF and CASPT2), and ORCA673 (for TDDFT) were used.