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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 4:39:56 PM PDT - Wed, May 9th 2012 |
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Try running your calculations with the following set in the input file before any "task" command:
set lindep:n_dep 0
What this does is effectively tell the code to not throw out any linear dependent function, which should let you run the MCSCF code.
Bert
[QUOTE=Adam May 8th 11:33 pm]Hi,
I am a fairly new user of NWChem and I seem to have run into trouble with linear dependence in my basis set.
I am running SCF calc followed by an MCSCF run using the 6-311+G* basis set.
The comment at the beginning of the SCF calculation is:
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
2.16D-06 2.48D-06 7.62D-06
whereupon it runs through the calculation, completes and MCSCF begins whereupon again it reads:
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
2.16D-06 2.48D-06 7.62D-06
mcscf:linear dependent AO basis 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
63: task mcscf energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
and crashes. First, I am a little confused that the eigenvalues of the offending orbitals would remain identical between the beginning of the SCF and the beginning of the MCSCF if the MCSCF were reading out the results of the SCF run. To test this I directly specified the orbital outputs from the SCF and the input for the MCSCF but to no avail.
My next thought was to identify which atomic orbitals were responsible, however I cannot seem to id the appropriate keyword print out the orbitals in a readable fashion. If anyone has general suggestions regarding how to go about identifying the troublesome basis functions I would be very grateful.
Sincerely,
Adam
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