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Author Topic: How can I get the Voronoi Integral in DFT calculation using Gaussian 09?  (Read 1020 times)

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adhikary

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Recently I am trying to work on metal based organic complexes to find out catalytic characters. I am using B3LYP level of theory in Gaussian-09. I need to know the possible Keywords for getting effects of Voronoi Integral where I use the Empirical Dispersion = GD3 into the input line. This is not a cluster but central metal atom is Fe. Can anybody suggest me or help me in this regard? Advance thanks are there for your kind assistance.
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Keshab K. Adhikary
Department of Chemistry
253, Yong Hyun Dong, Nam Gu.
Inha University
Incheon 22212; S. Korea

adhikary

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Dear Scholars,

I found the relative better effect by using the following keywards into the input line. "EmpiricalDispersion=GD3 Int=ultrafine". Upto now its ok, if any more information is required will back to you soon. Thanks a lot.

Keshab K. Adhikary
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Keshab K. Adhikary
Department of Chemistry
253, Yong Hyun Dong, Nam Gu.
Inha University
Incheon 22212; S. Korea

adhikary

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Can anybody explain the problem with possible solution?
« Reply #2 on: August 23, 2017, 10:43:15 PM »

Dear Scholars,

During optimization of an intermediate in Gaussian 09, B3lyp/6-311+G(d.p) basis set of a nucleophilic substitution reaction, I found the following error in several try.

Consistency failure #1 in Separa.
 Error termination via Lnk1e in /home/adhikary/g09/l301.exe at Thu Aug 24 05:23:42 2017.

I already checked the Gaussian Reference and some other online sources, but not enough informative and understandable to me. What is the meaning of this error and how to resolve it? Thanks a lot for your kind participation and help regarding the issue in advance.

Keshab K. Adhikary
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Keshab K. Adhikary
Department of Chemistry
253, Yong Hyun Dong, Nam Gu.
Inha University
Incheon 22212; S. Korea
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