CCSD geometry optimization on the BSSE corrected surface!


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Forum Vet
Dear Drs. Edoapra and Michael
 
I can confirm the mistake, which takes place after several steps, thus the initial geometry is not feasible.

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CCSD Energy
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Reference energy: -56.205129574938823
CCSD corr. energy: -0.222788365447636
Total CCSD energy: -56.427917940386457

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routine      calls  cpu(0)   cpu-min  cpu-ave  cpu-max   i/o 
...
Total 2.56 2.56 2.56 2.56 0.00
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scf: negative no. of electrons ? 0
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current input line :
scf: negative no. of electrons ? 0
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current input line :
0:
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There is an error in the input file
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
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current input line :
0:
scf: negative no. of electrons ? 0
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current input line :
0:
34: task ccsd optimize
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There is an error in the input file
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