Excited State data

1. td1_01CIS. Geometry optimized for Z=+1, B3LYP/6-311G**. CIS(Root=100) for Z=+1
2. td1_01Zindo. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=+1
3. td1_01ZindoZm1. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=-1
4. td1_01ZindoZm2. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=-2
5. td1_01ZindoZm2. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=+2
6. td35 ? TD(Root=35)
7. td70p. Geometry optimized for Z=+1, B3LYP/6-311G**. TD(Root=70) for Z=+0
8. td70pz1. Geometry optimized for Z=+1, B3LYP/6-311G**. TD(Root=70) for Z=+1

Output files

1. td1_01CIS. Geometry optimized for Z=+1, B3LYP/6-311G**. CIS(Root=100) for Z=+1
2. td1_01Zindo. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=+1
3. td1_01ZindoZm1. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=-1
4. td1_01ZindoZm2. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=-2
5. td1_01ZindoZm2. Geometry optimized for Z=+1, B3LYP/6-311G**. Zindo(Root=100) for Z=+2
6. td35 ? TD(Root=35)
7. td70p. Geometry optimized for Z=+1, B3LYP/6-311G**. TD(Root=70) for Z=+0
8. td70pz1. Geometry optimized for Z=+1, B3LYP/6-311G**. TD(Root=70) for Z=+1

Figes

1. The comparison of excites states for charges =0 and 1 calculated by TD(Root=70). Geometries are similar obtained by B3LYP/6-311G** optimization with charge +1.

   Click to increase , Microcal Origin

2. The comparison of excites states calculations for Zindo(Root=100) and TD(Root=70) methods, charge= +1. Geometry obtained by B3LYP/6-311G** optimization with charge +1.

   Click to increase , Microcal Origin

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