VEM calculation failed in NWChem 7.2.3

[Dhaneeka Senanayake]

Hello everyone,

 

I installed the NWChem 7.2.3 version using the conda route and ran the following input file to run a VEM calculation.  It doesn't give me the "util_print_push" error I got in the previous version but now I am getting a different error. I tried two test cases and it gave me the same error.

 

The error is;

[1] Received and Error in Communication: (-985) 1:ngai_get_common: ARRAY_NOT ACTIVE:

 

I tried looking for a solution in the NWChem forum or from any other source but I could not find a way to solve it yet.

 

This is the input file I used,

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

start VEM2

title "Benzanthrone 2 in b3lyp/6-31g* basis set"

 

geometry units angstroms

C 5.57092200 -1.03649200 -0.25994500 

C 4.91130300 0.17210300 -0.23224400 

C 3.52472200 0.22508200 -0.08950400 

C 2.76982700 -0.95383500 0.02853200 

C 3.46232300 -2.17106400 -0.00158500 

C 4.83371400 -2.21250600 -0.14289900 

C 2.88436300 1.55368300 -0.06601000 

C 1.31692400 -0.88566700 0.17566400 

C 0.67502600 0.37948100 0.20572600 

C 1.41655300 1.58103700 0.09505300 

C 0.78257800 2.80409800 0.13601500 

H 1.39505600 3.69376700 0.04837600 

C -0.60084400 2.88562500 0.29609700 

C -1.34412900 1.73587800 0.39996400 

C -0.73866900 0.46723100 0.34617400 

H 6.64812800 -1.07371400 -0.37041600 

H 5.44146900 1.11282300 -0.31888400 

H 2.92401800 -3.10543100 0.08769500 

H 5.33789600 -3.17228500 -0.16198100 

H -1.08526200 3.85369700 0.34547500 

H -2.41645500 1.79131600 0.54170400 

C -1.51979500 -0.72678000 0.43466300 

C 0.52367900 -2.01042200 0.29280100 

C -0.86239600 -1.93946400 0.42420600

H 0.97520200 -2.99419600 0.27799400 

H -1.44677100 -2.84712400 0.51489800 

O 3.53374800 2.58019300 -0.17462700 

N -2.88612200 -0.67513700 0.60968900 

C -3.70534400 -0.38471600 -0.33322700 

N -5.02146900 -0.21304700 -0.02398400 

C -3.30493700 -0.21158200 -1.77035200 

H -3.60472700 0.76748800 -2.14975400 

H -2.22555000 -0.30371200 -1.86462500 

H -3.77147400 -0.97250000 -2.39996500 

C -5.43819100 -0.45580300 1.33690100 

H -5.53457300 -1.52743100 1.55133400 

H -4.70001800 -0.04713000 2.02367800 

H -6.40329600 0.02543200 1.50119000 

C -6.05895800 -0.27757800 -1.02207700 

H -5.72792400 0.15420000 -1.96358800 

H -6.39403900 -1.30683800 -1.21141800 

H -6.92054700 0.29752500 -0.67834600

end

basis spherical

    H library 6-31g*

    O library 6-31g*

    C library 6-31g*

    N library 6-31g*

end

dft

xc b3lyp

mult 1

end

cosmo

do_cosmo_vem 2

solvent methanol

end

tddft

nroots 5

target 1

notriplet 

thresh 1e-5

maxiter 150

civecs

grad

root 1

end

end

task tddft optimize

 

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

 

I am grateful for the help from the NWChem community so far to make my calculations work. I appreciate any help to solve this issue.

 

Thank you very much for your help in advance,

Best,

Dhaneeka

[Edoardo Aprà]

The VEM method only applies to the vertical excitation and vertical emission and not to geometry optimizations.
TDDFT gradients are just computed at one point to get the excited-state density to compute the updated charges. For the emission, the optimizations need to be performed (without VEM) and then the VEM can be switched on for the geometry at the excited-state minimum on the particular state.

[Ravithree Senanayake]

Dear Dr. Edoardo Aprà,

Thank you very much for your response and pointing out the mistake in my input file.

To perform a VEM calculation after the optimization, should I do it sequentially in one input file?

How do I incorporate the 

do_cosmo_vem 2

with 

task tddft gradient

after performing the 

task tddft optimize section?

Any help would be greatly appreciated. 

Thank you very much,

Best,

Dhaneeka

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[Niri Govind]

Hi Dhaneeka,

I suggest doing this in 3 steps (3 separate inputs).

1) Optimization on root 1 without any VEM and task tddft optimize. 

2) Use the FC geometry with do_cosmo_vem =2, with just task tddft gradient, to perform a non-equilibrium VEM excitation and emission calculation.

3) Use the optimized geometry on Root 1 from Step 1 and perform do_cosmo_vem =2, again with just task tddft gradient, to perform a non-equilibrium VEM excitation and emission calculation on the optimized geometry.

Hope this helps. Let us know if you have additional questions.

Best,

-Niri

Niri Govind

PNNL

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[Ravithree Senanayake]

Dear Dr. Niri Govind,

Thank you very much for your detailed explanation on steps. I tried a small calculation with a water molecule to check the steps. The first step of optimization on root 1 with task tddft gradient and then take the FC geometry and then for the 3rd step perform the optimization of root 1 with task tddft optimize to get the optimized geometry for the 3rd step. Is this what you meant? I tried these steps but got an error message. Just wanted to clarify.

Is there a way to identify the FC geometry from the output?

Thank you very much,

Best,

Dhaneeka

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