Missing dipole moment in uv-vis calculation

[Subin Adhikari]

Hi,

I just started to use NWChem to calculate the uv-vis spectra of a transition metal complex.

First, the tutorial on water ran successfully. Then with the test compound,  I got the output without any dipole moment as seen in kick_x section. I have not used the most stringent parameters just for initial testing. I have tested on multiple basis sets and XC functionals.

Please let me know if any parameter is missing or is not appropriate.

Thanking you.

SA

________________________________________

Input

## Note: We need to explicitly set the "active" geometry even though there is only one geom.
set geometry "system"

## All DFT and basis parameters are inherited by the RT-TDDFT code

scf
 uhf
 doublet
 thresh 1.0e-8
 tol2e  1.0e-8
end

basis
 * library 6-31g*
 end

dft
 odft
 mult 2
 convergence energy 5.0E-05
 convergence density 5.0E-05
 convergence gradient 5.0E-05
 xc b3lyp
 grid fine
 iterations 100
end

## Compute ground state of the system
task dft energy

##
## Now, we compute an x, y, and z kick simulation, which we give separate "tags" for post processing.
##

unset rt_tddft:*
rt_tddft
  tmax 20.0
  dt 0.2
  print dipole
  nchecks 20
 exp pseries
  print cputime

  tag "kick_x"

  field "kick"
    type delta
    polarization x
    max 0.0001
    spin total
  end

  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 20.0
  dt 0.2
  print dipole
  nchecks 20
  exp pseries
  print cputime

  tag "kick_y"

  field "kick"
    type delta
    polarization y
    max 0.0001
    spin total
  end

  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 20.0
  dt 0.2
  print dipole
  nchecks 20
  exp pseries
  print cputime

  tag "kick_z"

  field "kick"
    type delta
    polarization z
    max 0.0001
    spin total
  end

  excite "system" with "kick"
 end
task dft rt_tddft

__________________________________

part of output

Grid_pts file          = ./vol1.gridpts.00

 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =     49        Max. recs in file   =     39233

 Grid integrated density:     369.000099556986
 Requested integration accuracy:   0.10E-06
kick_x      0.00000        ### Propagation started ###
 Grid integrated density:     369.000099556986
 Requested integration accuracy:   0.10E-06
 Grid integrated density:     369.000099556985
 Requested integration accuracy:   0.10E-06
kick_x      0.00000        ### Checks passed ###
kick_x      0.00000   4.923702340000E+002     # CPU time
kick_x      0.00000        ### Saved restart file ###
 Grid integrated density:     369.000099554111
 Requested integration accuracy:   0.10E-06
 Grid integrated density:     369.000099554105
 Requested integration accuracy:   0.10E-06
kick_x      0.20000   5.458766960000E+002     # CPU time
kick_x      0.20000        ### Saved restart file ###
 Grid integrated density:     369.000099556534
 Requested integration accuracy:   0.10E-06
 Grid integrated density:     369.000099556556
 Requested integration accuracy:   0.10E-06
kick_x      0.40000   5.995494830000E+002     # CPU time
kick_x      0.40000        ### Saved restart file ###
 Grid integrated density:     369.000099556288
 Requested integration accuracy:   0.10E-06
 Grid integrated density:     369.000099556289
 Requested integration accuracy:   0.10E-06

[Edoardo Aprà]

Could you upload the complete input and output files?

[Subin Adhikari]

Thanks for the reply.

I have uploaded the input file and output file.

[Edoardo Aprà]

I was not able to reproduce your failure with either version 7.0.2 or the current master branch.

This how the output looks like

Grid integrated density:     369.000099597478

 Requested integration accuracy:   0.10E-06
kick_x      0.00000        ### Propagation started ###

 Grid integrated density:     369.000099597478
 Requested integration accuracy:   0.10E-06
 Grid integrated density:     369.000099597478

 Requested integration accuracy:   0.10E-06
kick_x      0.00000        ### Checks passed ###

kick_x      0.00000   9.218970200000E+001     # CPU time
kick_x      0.00000   7.473735789639E+003     # Enuc
kick_x      0.00000  -2.093482242243E+004     # Ecore
kick_x      0.00000   9.452565363913E+003     # Ecoul
kick_x      0.00000  -3.993191242494E+002     # Exc(1)
kick_x      0.00000   0.000000000000E+000     # Exc(2)
kick_x      0.00000  -4.407840393125E+003     # Etot
kick_x      0.00000   1.818989403546E-012     # Eadded
kick_x      0.00000   7.693588725351E-001     # <S^2>
kick_x      0.00000   4.361152362069E+003   4.129112616451E+003   4.351323157813E+003     # Dipole moment [system] (alpha spin)
kick_x      0.00000   4.384859072452E+003   4.153480295295E+003   4.374941745424E+003     # Dipole moment [system] (beta spin)
kick_x      0.00000   5.223660415140E-003   3.460448150232E+000  -4.609596663613E-002     # Dipole moment [system] (total spin)
kick_x      0.00000   1.000000000000E-004   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
kick_x      0.00000   1.000000000000E-004   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)

kick_x      0.00000        ### Saved restart file ###

[Subin Adhikari]

Dear Edoardo Aprà,

Thanks for the insight. I will dive deeper into this.

Regards

SA

[Subin Adhikari]

Hi,

After searching and trying out different changes in different parameters, finally by just commenting the following line made things go the right way-

print cputime

Thanks.

SA