Mr. Singh,

Add only ZINDO to the route section.

Hello Ms. Ivanova,

Thank you for your suggestion. Should I enter the commands mentioned below or not? 

%mem=2500MB

%chk=filename.chk

ZINDO/S

{structural parameters}

regards

Mr. Singh,

You should use only 'ZINDO' as I have written above. You could specify, for example, computations of triplets and singlets as shown below, in addition to more states of interest and/or roots.

If you would like to compute only triplets, respectively, singlets you should then add 'singlets' or 'triplets' instead of '50-50'.

Eaxmple of H2O:

--------------------------------------------------

# zindo=(50-50,nstates=6,root=1) geom=connectivity

--------------------------------------------------

1/38=1,57=2/1;

2/12=2,17=6,18=5,40=1/2;

3/5=2,16=1,25=1,41=400000/1,2,8,3;

4/5=3,35=1/1;

5/5=2,35=1,38=5/2;

8/6=1,107=1,108=6/1;

9/8=1,41=6,42=1,48=2,49=10/14;

6/7=2,8=2,9=2,10=2/1;

99/5=1,9=1/99;

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Untitled-4

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.................................

***********************************************************************

Excited states from singles matrix:

***********************************************************************

Ground to excited state transition electric dipole moments (Au):

state X Y Z Dip. S. Osc.

1 0.0000 0.0000 0.0000 0.0000 0.0000

2 0.0000 0.0000 0.3534 0.1249 0.0350

3 0.0000 0.0000 0.0000 0.0000 0.0000

4 0.0000 0.0000 0.0000 0.0000 0.0000

5 0.0000 0.0000 0.0000 0.0000 0.0000

6 0.0000 0.0000 0.0000 0.0000 0.0000

7 0.0000 -0.1601 0.0000 0.0256 0.0087

8 -0.7047 0.0000 0.0000 0.4966 0.1815

9 0.0000 0.0000 0.0000 0.0000 0.0000

10 0.0000 0.0000 0.0000 0.0000 0.0000

11 -0.7018 0.0000 0.0000 0.4925 0.2366

12 0.0000 -0.7690 0.0000 0.5913 0.3249

.......................................................

Ground to excited state transition magnetic dipole moments (Au):

state X Y Z

1 0.0000 0.0000 0.0000

2 -0.3205 0.0000 0.0000

3 0.0000 0.0000 0.0000

4 0.0000 0.4018 0.0000

5 0.0000 0.0000 0.0000

6 0.0000 0.0000 0.0000

7 0.0000 0.0000 0.0000

8 0.0000 0.0000 -0.4582

9 0.0000 0.0000 0.0000

10 0.0000 0.0000 0.0000

11 0.0000 0.0000 0.1748

12 0.0000 0.0000 0.0000

* + *

Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)

state XX YY ZZ R(velocity)

1 0.0000 0.0000 0.0000 0.0000

Total R(velocity) tensor for State= 1

1 2 3

1 0.000000D+00 0.000000D+00 0.000000D+00

2 0.000000D+00 0.000000D+00 0.000000D+00

3 0.000000D+00 0.000000D+00 0.000000D+00

R(velocity) tensor in inp. orien. for State= 1

1 2 3

1 0.000000D+00 0.000000D+00 0.000000D+00

2 0.000000D+00 0.000000D+00 0.000000D+00

3 0.000000D+00 0.000000D+00 0.000000D+00

2 0.0000 0.0000 0.0000 0.0000

Total R(velocity) tensor for State= 2

1 2 3

1 0.000000D+00 0.000000D+00 0.000000D+00

2 0.000000D+00 0.000000D+00 0.000000D+00

3 0.641868D+01 0.122941D-03 0.000000D+00

R(velocity) tensor in inp. orien. for State= 2

1 2 3

1 0.000000D+00 0.000000D+00 0.000000D+00

2 0.000000D+00 0.000000D+00 0.000000D+00

3 0.641868D+01 0.122941D-03 0.000000D+00

3 0.0000 0.0000 0.0000 0.0000

Total R(velocity) tensor for State= 3

1 2 3

1 0.000000D+00 0.000000D+00 0.000000D+00

2 0.000000D+00 0.000000D+00 0.000000D+00

3 0.000000D+00 0.000000D+00 0.000000D+00

.................................................

3 0.137426D+02 -0.185340D-03 0.000000D+00

1/2[* + (*)*]

Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)

state XX YY ZZ R(length) R(au)

1 0.0000 0.0000 0.0000 0.0000 0.0000

2 0.0000 0.0000 0.0000 0.0000 0.0000

3 0.0000 0.0000 0.0000 0.0000 0.0000

4 0.0000 0.0000 0.0000 0.0000 0.0000

5 0.0000 0.0000 0.0000 0.0000 0.0000

6 0.0000 0.0000 0.0000 0.0000 0.0000

7 0.0000 0.0000 0.0000 0.0000 0.0000

8 0.0000 0.0000 0.0000 0.0000 0.0000

9 0.0000 0.0000 0.0000 0.0000 0.0000

10 0.0000 0.0000 0.0000 0.0000 0.0000

11 0.0000 0.0000 0.0000 0.0000 0.0000

12 0.0000 0.0000 0.0000 0.0000 0.0000

..................................................

Ground to excited state transition densities written to RWF 633

Excitation energies and oscillator strengths:

Excited State 1: Triplet-A" 9.8004 eV 126.51 nm f=0.0000 =2.000

4 -> 5 0.70711

This state for optimization and/or second-order correction.

Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: Singlet-A" 11.4261 eV 108.51 nm f=0.0350 =0.000

4 -> 5 0.70711

Excited State 3: Triplet-A" 11.5312 eV 107.52 nm f=0.0000 =2.000

4 -> 6 0.70711

Excited State 4: Singlet-A" 12.1719 eV 101.86 nm f=0.0000 =0.000

4 -> 6 0.70711

Excited State 5: Triplet-A' 12.5142 eV 99.07 nm f=0.0000 =2.000

3 -> 5 0.70545

Excited State 6: Triplet-A' 13.4803 eV 91.97 nm f=0.0000 =2.000

3 -> 6 0.70483

Excited State 7: Singlet-A' 13.8465 eV 89.54 nm f=0.0087 =0.000

2 -> 6 -0.10524

3 -> 5 0.69869

Excited State 8: Singlet-A' 14.9137 eV 83.13 nm f=0.1815 =0.000

3 -> 6 0.70572

Excited State 9: Triplet-A' 17.0460 eV 72.73 nm f=0.0000 =2.000

2 -> 5 0.70364

Excited State 10: Triplet-A' 18.3045 eV 67.73 nm f=0.0000 =2.000

2 -> 6 0.70430

Excited State 11: Singlet-A' 19.6072 eV 63.23 nm f=0.2366 =0.000

2 -> 5 0.70460

Excited State 12: Singlet-A' 22.4284 eV 55.28 nm f=0.3249 =0.000

2 -> 6 0.69690

3 -> 5 0.10253

SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 282.

Hi Ms. Ivanova,

I followed your suggestion but still it's not working. Instead of normal termination, it is terminating via error.  

1st:

%mem=2500MB

----------------------------------------------

# zindo=(s,nstates=6,root=1) geom=connectivity

----------------------------------------------

QPErr --- An ambiguous keyword was detected.

# zindo=(s,nstates=6,root=1) geom=connec

2nd:

%mem=2500MB

%chk=teg6.chk

--------------------------------------------------

# zindo=(50-50,nstates=6,root=1) geom=connectivity

--------------------------------------------------

1/38=1,57=2/1;

2/12=2,17=6,18=5,40=1/2;

3/5=2,16=1,25=1,41=400000/1,2,8,3;

4/5=3,35=1/1;

5/5=2,35=1,38=5/2;

8/6=1,107=1,108=6/1;

9/8=1,41=6,42=1,48=2,49=10/14;

6/7=2,8=2,9=2,10=2/1;

99/5=1,9=1/99;

-----

test1

-----

Symbolic Z-matrix:

.

.

End of file reading connectivity.

Error termination via Lnk1e in /home2/

Mr. Singh,

Remove geom=connectivity from the route section.