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Just Got Here
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| 12:54:30 AM PDT - Fri, May 10th 2019 | ||
| Hello everyone, I am a beginner with NWChem and computational chemistry. I am trying to do a CDFT task on a simple nitrogen molecule. I am running into convergence issue, both the script and the output file is listed below. Can anyone take a look at them and tell me what I am doing wrong? I am sure that I am doing many things wrong.  Thank you in advance. Script: start nitrogen geometry n 0 0 0 n 0 0 1.08 end basis n library 6-31g end dft VECTORS output nitrogen.movecs XC b3lyp CONVERGENCE energy CONVERGENCE density CONVERGENCE gradient CONVERGENCE nolevelshifting GRID xfine ODFT MULT 1 CDFT 1 1 charge 1.0 end task dft dplot TITLE Density vectors nitrogen.movecs LimitXYZ -3.0 3.0 10 -3.0 3.0 10 -3.0 3.0 10 spin total gaussian output nitrogen_density.cube end task dplot The last few lines of the output file:
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dft energy failed 0
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current input line :
25: task dft
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This type of error is most commonly associated with calculations not reaching
convergence criteria
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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