... IV. Scaling. For large molecules, the time for pure DFT part of calculations depends approximately linearly on the number of atoms in molecule. ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...
... direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code ... gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis ...