✦ LIBER ✦
Application of a spin-adapted coupled-cluster based linear response theory: Direct calculation of π -π* singlet and triplet excitation energies of conjugated systems
✍ Scribed by S.S.Z. Aadnan; S. Bhattacharyya; D. Mukherjee
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 491 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A proccdurc IS rcstcd for duectly calcuhtmg ewuatton cncrg~ for spm-conservmg and spm-forlxddcn translnons usmg 3 spm-adapted coupled-cluster based hnear response theory The ewlted states are gencmted from the ground state through 3" evltatlon opcntor S, a combmatlon oivanous nh-np cwlt3tlons of spm-rank zero and one ior an_elet and ~~1st ew,-t3tlons.