ADCC¶
Input File |
Description |
|---|---|
ADC(2)/sto-3g calculation of methyloxirane computing rotational strength of 5 states |
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ADC(2)-x/cc-pvdz calculation of 10 water singlet excited states |
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ADC(3)/cc-pvdz calculation of 10 water singlet excited states |
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UADC(1)/cc-pvdz calculation of 4 states for the cyanide radical |
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UADC(2)/cc-pvdz calculation of 5 states for the cyanide radical |
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CVS-ADC(2)-x/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations |
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ADC(2)/cc-pvdz calculation of 6 states of water of any spin kind |
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CVS-ADC(2)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations |
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ADC(2)/cc-pvdz calculation of 10 water singlet excited states |
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ADC(1)/cc-pvdz calculation of 10 water singlet excited states |
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ADC(2)-x/cc-pvdz calculation of 5 water singlet excited states keeping 5 virtual orbitals frozen for the calculation. |
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CVS-ADC(1)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations |
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spin-flip ADC(2)/6-31G calculation of hydrogen-fluoride near the bond dissociation. We tackle the singlet ground state and its singlet excited states by a triplet UHF reference, flipping the spin during excitation. The first excited states of the ADC(2) calculation now describes the actual ground state. |
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PE-ADC(2)/cc-pvdz formaldehyde in presence of 6 water molecules Reference data from Q-Chem calculation |
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CVS-ADC(2)-x/cc-pvdz calculation of 7 water triplet excited states tackling the Oxygen 1s edge core exitations |
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CVS-ADC(3)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations |
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ADC(2)/cc-pvdz calculation of 5 water singlet excited states employing the frozen-core approximation. |
