Chemical Physics Letters, Vol.481, No.1-3, 107-111, 2009
CCSD(T) calculations of the electron affinity of the uracil molecule
The adiabatic electron affinity (AEA) and the vertical detachment energy (VDE) of the pi* valence-type uracil anion is calculated by the ROHF CCSD(T) method using the optimized virtual orbital space (OVOS). Truncation of the original space of virtual orbitals allows calculations of the uracil anion with basis sets up to aug-cc-pVQZ, which would be prohibitively demanding by using traditional methods. Spin adaptation of the CC amplitudes reduces AEA by 30 meV. Our results indicate that the extra electron is unbound to the uracil molecule by 15 meV. (C) 2009 Elsevier B.V. All rights reserved.