Erratum: “The Variationally Orbital-Adapted Configuration Interaction

Mar 20, 2014 - ... of Pennsylvania, Philadelphia, Pennsylvania 19104, United States ... 1835 dx.doi.org/10.1021/ct500190r | J. Chem. Theory Comput. 20...
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Erratum: “The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States” Xinle Liu and Joseph E. Subotnik* Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States

J. Chem. Theory Comput. 2014, 10 (3), 1004−1020; DOI: dx.doi.org/10.1021/ct4009377

E

quation 16 should be:

4(D , A , B , C) ≡ D·(ABT C + CBT A)

The third equation in eq 17 of our paper should read: ̃

̃

⟨Ψ IJK |H |Ψ I ′ J ′ K ′⟩ =

∑ θbjIJ̃ θaiI′̃ J′⟨ΨK |a†j abHaa†ai|ΨK′⟩ abij ̃

̃

= + (t K ·t K ′)(θ IJ ·θ I ′ J ′)E HF ̃

̃

+ (t K ·θ I ′ J ′)(θ IJ ·t K ′)E HF ̃

̃

− 4(θ IJ , θ I ′ J ′ , t K , t K ′)E HF ̃

̃

+ (t K ·-(t K ′))(θ IJ ·θ I ′ J ′) ̃

̃

+ (t K ·t K ′)(θ IJ ·-(θ I ′ J ′)) ̃

̃

+ (t K ·θ I ′ J ′)(θ IJ ·-(t K ′)) ̃

̃

+ (θ I ′ J ′·-(t K ))(θ IJ ·t K ′) ̃

̃

− 4(θ IJ , θ I ′ J ′ , t K , -(t K ′)) ̃

̃

− 4(θ IJ , t K ′ , t K , -(θ I ′ J ′)) ̃

̃

− 4(θ IJ , θ I ′ J ′ , 3 υυoo(t K ), t K ′) ̃

̃

− 4(t K , t K ′ , 3 υυoo(θ IJ ), θ I ′ J ′) ̃

̃

+ θ IJ ·(2υυ(t K ′ , t K )θ I ′ J ′) ̃

̃

− θ IJ ·(θ I ′ J ′2oo(t K ′ , t K )) ̃

̃

+ θ IJ ·(2υυ(θ I ′ J ′ , t K )t K ′) ̃

̃

− θ IJ ·(t K ′2oo(θ I ′ J ′ , t K ))

Received: March 5, 2014 Published: March 20, 2014 © 2014 American Chemical Society

1835

dx.doi.org/10.1021/ct500190r | J. Chem. Theory Comput. 2014, 10, 1835−1835