TD-DFT with NWCHEM 7.0

[Alberto]

Hi,

I'm trying to perform a TDDFT calculation on molecule chemisorbed on silica slab.

The job finished correctly, but in output I observed many values as NAN

My NWCHEM ver is 7.0

for example

Root   1 singlet a              0.023346108 a.u.                0.6353 eV
  ----------------------------------------------------------------------------
     Transition Moments    X NAN  Y NAN   ZNAN
     Transition Moments   XX NAN  XY  NAN  XZ NAN
     Transition Moments   YY  NAN  YZ NAN  ZZ NAN
     Dipole Oscillator Strength                 NAN
     Electric Quadrupole                           NAN
     Magnetic Dipole                                 NAN
     Total Oscillator Strength                   NAN

     Occ.  567  a   ---  Virt.  568  a   -1.00000 X

My input is

echo

start visudyne02_on_MSN_tddft
memory stack 1900 mb heap 1800 mb global 7700 mb
scratch_dir /home/cc/scrach_nwchem

title "ver02_on_MSN_TDDFT basis set cc-pVDZ for molecule H C N O Si / support lanl2dz Si1 O1 H1"
charge 0

geometry units angstroms print xyz autosym noautoz
H      11.4370   16.7040   27.2030
H       8.8660   15.8050   28.2600
H      10.3230   14.8180   28.1190
H       9.5400   16.5710   30.5340
H      11.1280   15.8090   30.3600
H      10.2830   13.5450   30.4270
H       8.6510   14.0120   29.9970
H      10.7920   19.8780   19.4720
H      12.6510   19.7950   20.7210
H       5.7860   19.8590   18.2360
H       5.8540   21.6410   18.1470
H       5.9850   20.8440   19.7030
H       8.9440   21.9500   15.4340
H       6.0970   20.8630   16.1170
H       6.7090   21.7670   14.5550
H       6.7910   17.9860   22.8930
H       6.8260   19.6380   23.5640
H       7.2700   18.2610   24.5770
H      10.8140   17.0840   25.1390
H       9.0760   17.2170   25.3070
H       9.4120   19.6050   26.3150
H      11.1640   19.2750   26.3160
H      17.5250   20.3380   21.5620
H      17.5670   18.6850   20.8960
H      17.6850   18.9430   22.6390
H      14.9370   19.0220   25.0140
H      16.4840   18.5730   24.3480
H      16.0410   16.3290   24.7500
H      14.6360   16.3670   23.6700
H      13.8530   13.7670   27.3160
H      12.4350   14.7700   26.8840
H      13.6480   15.4010   28.0310
H      12.7980   22.1740   14.5330
H      16.8530   21.3320   17.4340
H      17.0330   22.6040   15.2890
H      12.7150   19.6830   14.6030
H      13.6700   18.8040   15.8160
H      14.4860   19.8100   14.6000
H      15.7560   24.0060   11.1080
H      17.3140   24.6830   11.6850
H      15.7670   25.5030   12.0770
H      13.7150   24.7050   19.0490
H      12.0250   24.5240   18.4800
H      13.1070   25.6990   17.6840
H      10.8610   21.3210   15.8330
H       7.1990   19.6940   21.0310
H      16.2730   20.3000   19.3240
H      12.6070   18.3000   24.3360
C       9.9290   15.7490   28.5690
C      10.0560   15.6880   30.1040
C       9.5070   14.3070   30.6310
C       9.1880   19.3430   21.8360
C       8.2710   19.7550   20.8040
C       8.6670   20.2390   19.5060
C       9.9310   20.8190   17.7510
C      11.0500   20.9800   16.8590
C      12.3930   20.7580   17.1810
C      14.2940   20.4740   18.3980
C      15.1960   20.1600   19.4880
C      14.7870   19.6120   20.7570
C      13.5410   18.9330   22.4760
C      12.4080   18.6620   23.3230
C      11.0260   18.8360   22.9550
C       9.9080   18.4820   23.8000
C       8.7680   18.8190   23.1170
C       7.7630   20.7000   18.4820
C       8.5750   21.0710   17.3970
C      13.5150   20.9740   16.1980
C      14.6900   20.9420   17.1550
C      15.6960   19.2240   21.8180
C      14.9260   18.8150   22.8840
C       6.2780   20.7570   18.6470
C       8.1690   21.5580   16.1140
C       6.8820   21.4110   15.5820
C       7.3480   18.6660   23.5590
C       9.9870   17.8170   25.1380
C      10.1680   18.8060   26.2860
C       9.9730   18.1910   27.6730
C      17.1880   19.3020   21.7280
C      15.4060   18.3820   24.2400
C      15.1170   16.8850   24.5180
C      14.2040   16.6230   25.7330
C      13.5080   14.7930   27.1240
C      13.4720   22.3150   15.3870
C      15.9770   21.4560   16.7860
C      16.0530   22.2440   15.6390
C      14.8800   22.6320   14.9670
C      12.8490   23.4670   16.1290
C      14.9950   23.4250   13.6920
C      13.6010   19.7520   15.2550
C      16.2560   24.5260   11.9390
C      13.0640   24.7090   18.1640
N      10.6470   16.9170   27.9820
N      10.5780   19.3500   21.7400
N       9.9830   20.3510   19.0570
N      12.8970   20.3280   18.4240
N      13.4790   19.3790   21.1610
O       9.2000   12.1420   32.1680
O       9.8310   14.7820   33.6420
O       7.2650   14.4250   32.5740
O       9.7290   18.9230   28.6090
O      13.5240   17.4130   26.3350
O      14.2790   15.3020   26.0230
O      14.0180   23.7780   13.0580
O      11.8770   24.1070   15.8080
O      16.2250   23.7480   13.1470
O      13.5370   23.6770   17.2840
Si      8.8940   13.8460   32.4360
H1     22.6214   12.7038   32.3652
H1      8.8339   21.7125   32.4952
H1     22.3764   16.1565   34.8162
H1     21.5003   21.6937   32.4974
H1     19.3792   14.7713   32.4563
H1      6.2203   11.5933   34.0658
H1     11.8392   10.4356   37.0659
H1     11.6382    6.3432   33.7729
H1     20.3727   12.1135   38.9096
H1     17.5853    9.3813   38.0157
H1     20.2288    9.1634   35.4597
H1     18.6330   12.7397   38.8239
H1     22.8199   11.1233   35.1594
H1     14.3126   12.2399   37.4848
H1     17.3829    7.0570   36.0534
H1     16.0275    7.6576   38.3541
H1      6.3848   16.7603   37.6156
H1      5.7704   20.8616   37.3897
H1      7.6981   22.8585   35.3645
H1     12.1291   23.6918   37.0552
H1     11.9184   25.7618   35.3016
H1     10.0186   19.5240   37.6960
H1      9.3498   24.7263   34.9140
H1      3.8863   20.8544   36.4057
H1     11.5037   16.1984   37.4908
H1     20.4460   25.1815   33.9692
H1     19.0673   16.8385   37.6793
H1     18.1323   24.9155   36.3123
H1     18.4298   20.8730   37.3869
H1     24.2969   19.6144   36.1575
H1     22.6886   19.5031   37.6747
H1     15.5376   18.2711   38.1216
H1     15.5862   25.5460   35.3407
H1     16.6859   16.9978   37.0981
H1     16.2962   20.9279   38.3593
O1      7.0130   11.1030   33.4630
O1      8.0920   12.9700   34.9180
O1     11.8030    8.9900   34.4870
O1     10.8650   10.3060   36.5500
O1     12.0930   11.6260   34.7770
O1     12.7370    6.4910   33.7190
O1      9.6290   10.8130   34.2960
O1     19.6470   11.0550   33.5040
O1     20.9660   13.0870   34.6370
O1     20.4810   11.3640   38.0980
O1     18.8430   11.3210   35.8950
O1     18.6450    9.4720   37.6980
O1     19.2860    9.0000   34.8970
O1     18.0350   12.0440   38.1990
O1     22.2570   10.6570   34.3240
O1     21.6490   12.1760   32.2760
O1     15.6170    9.3490   36.0400
O1     13.2760   12.2480   37.0880
O1     16.3850    6.7660   35.6640
O1     14.6300   11.5660   34.8920
O1     13.7250    7.5960   35.7500
O1     15.0480    7.5610   37.8410
O1     16.9780   10.2800   34.1410
O1     14.4130    8.9910   33.8120
O1      7.3730   15.7430   34.7690
O1      5.9300   17.9990   35.5500
O1      8.6380   17.9100   35.0750
O1      7.4070   16.7710   37.1830
O1     12.3870   16.8200   34.4170
O1      6.2310   19.9830   34.1470
O1      6.4430   20.2920   36.7150
O1      6.8720   22.2790   34.9020
O1     11.1580   18.9580   35.4590
O1     12.0840   22.2290   34.5190
O1     11.1450   23.5720   36.5560
O1     12.3230   24.8820   34.7590
O1      9.1190   19.2640   37.1000
O1     13.0160   19.7560   33.7120
O1      8.8520   20.4630   34.8320
O1      9.8500   23.9280   34.3270
O1      7.7820   21.3720   32.5930
O1      3.9970   20.0360   35.6640
O1     11.2210   15.5680   36.6220
O1     13.0370   14.0270   35.0910
O1     19.9100   24.3280   33.5040
O1     19.8400   15.6450   34.8830
O1     18.5760   18.0000   35.5790
O1     21.2620   17.8580   35.0540
O1     20.0740   16.8030   37.2130
O1     19.1090   24.5930   35.8950
O1     18.8830   19.9750   34.1420
O1     19.1030   20.3020   36.7140
O1     19.5480   22.2720   34.8960
O1     23.8020   18.9230   35.4440
O1     21.7780   19.2490   37.0930
O1     21.5050   20.4180   34.8210
O1     22.3520   15.2980   34.1130
O1     20.4490   21.3500   32.5910
O1     15.8750   22.6190   36.0400
O1     14.4980   18.0550   37.7980
O1     16.6580   20.0380   35.6650
O1     14.8730   24.8260   34.8880
O1     15.9860   16.4690   36.4180
O1     13.5800   15.9400   36.5880
O1     14.0020   20.8480   35.7520
O1     15.3180   20.8290   37.8440
O1     13.9320   18.2830   35.4650
O1     17.2390   23.5580   34.1450
O1     14.6820   22.2570   33.8130
O1     20.4600   14.5420   32.5630
Si1      8.4710   11.8750   33.7270
Si1     11.0840   10.3940   34.9650
Si1     18.5980   10.4190   34.5800
Si1     21.1410   11.7270   33.7480
Si1     19.0050   11.0160   37.4750
Si1     13.1360    8.0410   34.3340
Si1     15.3810   10.0960   34.6340
Si1     13.3160   12.4100   35.4730
Si1     15.2460    7.7930   36.2540
Si1     12.5200   18.4670   34.6980
Si1      5.5790   19.5960   35.5650
Si1      7.3230   17.1340   35.6160
Si1     11.3420   23.6260   34.9680
Si1      9.5150   19.1690   35.5470
Si1      7.4780   21.0010   34.1330
Si1      8.1470   14.4300   34.1840
Si1     12.4600   15.5430   35.5350
Si1     18.2390   19.5970   35.5690
Si1     18.8610   23.6920   34.5810
Si1     19.9460   17.1000   35.6390
Si1     13.4160   21.2960   34.3370
Si1     22.1560   19.1160   35.5380
Si1     20.1380   20.9830   34.1320
Si1     14.5270   17.1900   36.4730
Si1     15.6420   23.3660   34.6340
Si1     15.5190   21.0610   36.2580
Si1     20.8800   14.6330   34.1260
end
basis "ao basis"
H  library cc-pvdz file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
C  library cc-pvdz file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
N  library cc-pvdz file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
O  library cc-pvdz file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
Si  library cc-pvdz file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
Si1 library lanl2dz_ecp file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
O1 library lanl2dz_ecp file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
H1 library lanl2dz_ecp file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
end
ecp
Si1 library lanl2dz_ecp file /home/cc/OPT_alberto/nwchem-master/src/basis/libraries/
end
driver
maxiter 600
end
dft
xc becke88 lyp
convergence energy 1d-8
grid fine
maxiter 1000
convergence damp 20  lshift .6
tolerances tight
end
set quickguess t
tddft
rpa
nroots 100
singlet
notriplet
maxiter 1600
print high
end
task tddft energy

This is a code bug, or my setting is wrong?

How I could fix it?

regards

Alberto

[Edoardo Aprà]

Alberto

You can try to ask for fewer roots. I would try 50.

Edo

[Alberto]

Hi edo,
thank for your reply.
Now I obtain a new error:
tddft residual: failed to expand subspace size: -1

How could I fix it?

Regards

Alberto

[Edoardo Aprà]

Could you post your new input and output files?

Here is what I got (see attached files)

[alberto]

Hi 

thanks for your reply.

I solved with tda, instead rpa approximation.

best regards

Alberto

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[Alberto]