Input File Error

[Anna Alexander]

Hello, 

I am new to the group. I am a MS student majoring in computational chemistry. My research deals with running computations of PAHs (Polycyclic aromatic hydrocarbons). 

I want to run a geometry optimization to find minima energy of benzo[a]pyrene (5 ring benzene structure) using DFT theory at a 2-31G basis set. 

I attached my input file. I am running using NWCHEM. 

I keep getting the following an error:

 driver_energy_step: energy failed                   0

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

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

  current input line :

   143: task dft optimize

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

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

 There is an error related to the specified geometry

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

 For more information see the NWChem manual at

 https://github.com/nwchemgit/nwchem/wiki

For further details see manual section:

[Edoardo Aprà]

The error message I got from input is different from yours and show us that the 2-31g basis set does not exist.

You might want to use 3-21g, instead.

You could use the following URLs as references for using basis sets in NWChem

https://nwchemgit.github.io/Basis.html

https://www.basissetexchange.org/

basis                                                                                                                                      
 * library 3-21G                                                                                                                                  
end                                                                                                                                              

To get the run to converge, I would suggest two more changes:

1. add the start keyword to the beginning of the file  https://nwchemgit.github.io/Start_Restart.html

2. add the convergence fast line to the DFT input field https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#convergence-fast-keyword

start
title "C20H12"
echo
charge 0
geometry

...

basis 
 * library 3-21G
end

dft
 XC b3lyp
 mult 1
 convergence fast
end
task dft optimize

[adrina alexan]

Thank you so much. I appreciate it. 

I apologize that I attached the wrong input file. I should know better. 

I will try the "convergence fast". 

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[Anna Alexander]

By the way, I didn't mean to send a private message. 

Thank you so much. It worked at 3-21G. My goal is get to see the excited state calculation of my structures. I ran another geometry optimization calculation using DFT at with a increased 6-31G basis set but the calculation seemed to stop or didn't fully complete.  The output file is small for that basis set. Attached is my input and output file of the 6-31G. Any recommendation? 

[Edoardo Aprà]

You can add the direct keyword to the DFT input field and use more than one processor by supplying the -np option to mpirun.

You should also switch to a spherical basis set

If the calculation is still slow, you might have some installation issues.

...

basis spherical
 * library 6-31G*
end

dft

 direct

...

[Anna Alexander]

hello, 

My input file error, 

I need to include the diffuse function and polarized basis set and unrestricted optimization calculation (Hartree Fock 6-31+G and Hartree Fock 3-21+G) for my input file. I keep getting error on my basis set. no structural constraints were placed my structure (pyrene). attached is my input file for both basis sets. I have to run calculations for both singlet and triplet states. Any Help?

[Edoardo Aprà]

The same URLs I sent in the earlier reply is all you need to fix this basis set input issue.

https://groups.google.com/g/nwchem-forum/c/BA48HP0mhLg/m/JdyG59U6BQAJ 

[Anna Alexander]

Thank you. I was able to figure it out for the basis sets.  

I am running now a TDDFT looking at excited singlet and triplet states. I made the changes to the input file to add TDDFT level of theory and your suggestions to use "start" and "convergence fast".  I dont want to change it spherical unless it necessary. Attached is my input file. My structure is not symmetrical with Cs symmetry: benzo[a]pyrene. 

Will it be better to run an unrestricted or restricted calculation? 

                           NWChem TDDFT Gradient Module

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

 tddft_grad_init:                failed to read isroots                   0

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

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

  current input line : 145: task tddft optimize

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

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

 An error occured in the Runtime Database

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

 For more information see the NWChem manual at

 https://github.com/nwchemgit/nwchem/wiki

 For further details see manual section:

[Edoardo Aprà]

You might want to have a look at this section of the documentation

https://nwchemgit.github.io/Excited-State-Calculations.html#grad-tddft-gradients

[Anna Alexander]

I tried adding all the adjustments to the input file from the tddft gradients and it still keeps failing. I am trying to run a TDDFT optimization on the first singlet excited state (S1) until I get to the second/third excited state and the triplet excited states.  

Attached is input file for a TDDFT optimization on the first singlet excited state of C20H12 benzopyrene.

[Edoardo Aprà]

What is the error message reported in the output file?

[Anna Alexander]

library name resolved from: environment

  library file name is: <

 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen2/intel-19.1.1.217/nwchem-

 7.0.0-awgmchzvwhiifz7am2pxlvdv6k7oqs2f/share/nwchem/libraries/>

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

 tddft_input: unknown directive                   0

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

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

  current input line :

   148:  no triplet

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

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

 There is an error in the input file

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

 For more information see the NWChem manual at

 https://github.com/nwchemgit/nwchem/wiki

[Anna Alexander]

Attached is the output file.

I saw in  previous posts addressed between Andrew S. and Niri G. had the same issue. I made the adjustments/changes to the input file. It did not work on my end.

[Edoardo Aprà]

"no triplet" is not the same as "notriplet"

https://nwchemgit.github.io/Excited-State-Calculations.html#triplet-and-notriplet-triplet-excited-states

[Anna Alexander]

I know calculations can't run singlet excited and triplet excited states together. 

How I fix it? I have been making the changes in the input files and I still get errors regarding "no triplet". I also think the spacing in my input file is giving   me errors too. 

[Anna Alexander]

I did another singlet excited state calculations. It looks like all the parameters are good. The optimization failed, it was the error. Attached is the input and output. This was the longest out of all my TDDFT calculations. 

 tddft_grad_init:                failed to read isroots                   0

 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 

   150: task tddft optimize

 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 https://github.com/nwchemgit/nwchem/wiki


 For further details see manual section: 

[Edoardo Aprà]

Repetita iuvant?

https://groups.google.com/g/nwchem-forum/c/BA48HP0mhLg/m/roy81bP7AgAJ

[Anna Alexander]

I re-ran all the calculations. I am not getting any errors but the calculations just stop/ do not finish/ complete. I have decreased the number of excited states to 2. I have attached the output file. My structure is a 5-cyclic compound. Help?

[Anna Alexander]

My TD-DFT calculations have been running but it cuts off doesn't fully run. I think I got my input file good until I got this error. TD-DFT is a big calculation. both the same, one has the MAXVEC code applied. 

[Anna Alexander]

I have been analyzing tddft calculations for the first three excited states for singlet and triplet states. I listed the nroots 3 in input file. I know the spin is forbidden in triplet state. For the singlet state, does the dipole oscillator effect the calculation for each excited state in singlet? I have read that the dipole can cause singlet excited state to skip an nroot.