I am trying to calculate NICS (0 and 1) values for heterocyclic compounds using Gaussain 09. I am placing the ghost atom (Bq or 0) at the center of the ring. I am using the method/basis set (B3LP/deft2tzvp) as reported in the paper JPC A, 2017, 121, 7282.
But when I run the job I am getting the following error.
‘Standard basis: def2TZVP (5D, 7F). Atomic number out of range in Df2TZV. Error termination via Lnk1e in C:\G09W\l301.exe at Thu Jul 11 11:44:14 2019.’
This is occurring because of the ghost atom (Bq or 0) present at the center of the heterocyclic ring. I am not sure why this is happening.
Kindly help me how to overcome this error.
Just want to know, what elements you have in your compound? Also, if possible upload the input file. This will help us to rectify the error.
Thank you for your response. I have attached the input file for your reference.
Turbasu Sengupta
Hello,
Your attached input runs fine with Gaussian16 but the above mentioned error appears with Gaussian09. So, maybe (I may be wrong) handling ghost atoms is not supported by def2TZVP basis in Gaussian09. So, if you have license to G16, you can use that, alternatively use some other basis.
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