molecular orbitals

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8:17:46 AM PDT - Fri, Mar 28th 2014

Hello All

   Optimizing CH2 triplet using MP2 and DFT, I am getting wrongly ordered molecular orbitals. a1,a1, b1,a1,b2. But for CH2, the order should be a1, a1, b2, a1, b1. I used differnt basis sets also did the swapping of molecular orbitals, to get the correct order. After swapping the MOs, only the listing order changed.  Please help me to fix this problem.

Thanks
Sujitha

Forum Vet

12:02:42 PM PDT - Mon, Mar 31st 2014
Sujitha Could you post the input files you have been using? This makes easier the work of people trying to help you.

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12:44:09 PM PDT - Mon, Mar 31st 2014

Input file

echo

start ch2

title "Title"
charge 0

geometry units angstroms print xyz autosym

C     0.000000     0.000000     0.000000

H     0.000000     0.000000     1.089000

H     1.026720     0.000000    -0.362996

end

basis

 *  library 6-31++G**

end

dft

 xc b3lyp

 mult 3

 vectors input atomic output ch2.mos

 iterations 1000

 TOLERANCEs tight

 NOIO

end

task dft optimize

Clicked A Few Times

1:36:00 PM PDT - Fri, Apr 4th 2014
Solved
Dear All, Molecular plane of CH2 is XZ (instead of YZ) in nwchem. So B2 is actually B1. Thanks Sujitha

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