Hi everyone,
Gaussian 03 Online Manual says that "ZINDO calculations must not specify a basis set keyword". So I did the same for calculating singlet state energy but it's not working. It's showing error as below:
# ZINDO/S
---------
QPErr --- An ambiguous keyword was detected.
# ZINDO/S
'
Last state="Basis"
TCursr=41244 LCursr= 8
Error termination via Lnk1e in
Is it needs anything else? Can anyone send me complete commands for ZINDO?
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;
----------
Untitled-4
----------
.................................
***********************************************************************
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/
Thank you all,
Now it's working after removing geom=connectivity from the route section as suggested by Ms. Ivanova.
regards
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