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4:52:26 AM PDT  Thu, Sep 5th 2013 

Anyone have any idea's on this?
Thanks Geoff.




Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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9:55:12 AM PDT  Thu, Sep 5th 2013 

Hi Geoff,
As far as I can remember this should be automatic. If you run an SCF calculation and save the movecs with the "vectors output" directive (see http://www.nwchemsw.org/index.php/Release62:HartreeFock_Theory_for_Molecules#VECTORS__...), then when you run another SCF calculation in a larger basis set and use "vectors input" to pick the movecs from the smaller calculation up. At that point NWChem should automatically perform this projection to create the start vectors.
Huub




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12:25:01 PM PDT  Fri, Sep 6th 2013 

Hi Huub,
Thanks for the suggestion. I tried this and the program has not crashed but I am dubious that any projection has occurred. The reason I am suspicious is that the molecule I am working with is an open shell doublet and the SCF can converge erroneously to a higher energy solution. With a small basis set it has no problem in finding the correct solution and I can tell it is the correct solution by looking at the S^2 value. For the smaller basis set (6311G**) the S^2 value is 0.7553 and the total energy is 398.225929335025 Hartree. If I perform the calculation with the larger basis set (6311+G(2d,2p)) without any reading in of the vectors then the S^2 value is 1.1236 and the total energy is 398.113823075940 >>>> yes that is HIGHER in energy than it is with the smaller basis set << This is because the SCF is stuck in a metastable solution. This has nothing to do with loose convergence criteria either, for example this is the final iteration:
41 398.1138230759 8.43D08 9.58D09 605.6
So this is where the idea for projection comes in. If I try your suggestion above I get the same answer as if I didn't read anything in. To me this suggests that no projection has happened. Is there any other things that I could do here?
The documentation you sent me has the following directive for projection:
vectors input project "small basis" small.movecs
but if I do this the NWchem crashes
Thanks Geoff.




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2:30:02 PM PDT  Fri, Sep 6th 2013 

Dear Geoff;
Recently I had a similar problem, and playing with following parameters solved it.
SWAP ALPHA .... + SWAP BETA .... + ADAPT OFF (I had symmetry)
The swapping, I did on the frontier orbital (HOMOLUMO).
my molecule had about 6070 atoms.
For me also smaller basis was fine but with DZVP failed.
It may also works for you.(Just an idea)
Shahab



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Scuola Internazionale Superiore di Studi Avanzati
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


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12:03:00 PM PDT  Mon, Sep 9th 2013 

Example of project small basis to a larger one

Geoff/Shahab,
Have a look at the example below for projection molecular orbitals from a small basis to a larger one.
Among the key ingredient that are needed: definition of both the smaller and the larger basis set, plus mention of the small basis set in the "input project" line.
Cheers, Edo
start he
geometry
he 0 0 0
symmetry oh
end
basis small
* library sto3g
end
basis large
* library 321g
end
set "ao basis" small
dft
vectors input atomic output small.mos
end
task dft
set "ao basis" large
dft
vectors input project small small.mos output large.mos
end
task dft




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7:40:47 AM PDT  Wed, Sep 11th 2013 

Dear Shahab and Edo,
Thank you very much for these suggestions I will try them out and post back here for the good of the community.
Geoff.

Edited On 7:41:20 AM PDT  Wed, Sep 11th 2013 by Gpw501




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7:31:27 AM PDT  Sat, Sep 14th 2013 

So I tried out both suggestions and the projection Edo suggested works out.. thanks. Though I would suggest that the documentation reflects how to do this.
Thanks a lot everyone.




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8:06:02 PM PST  Thu, Nov 6th 2014 

triple projection of basis set

Can I do a triple projection here. For example
set "ao basis" small
scf
vectors output a.movecs
end
task scf
set "ao basis" small
dft
vectors input a.movecs output b.movecs
end
task dft optimize
set "ao basis" large
dft
vectors input b.movecs
end
task dft optimize
I got an error while doing so. But not sure if it is due to possibility of triple projection.
basis directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag <contraction type> [rel]
<exponent> <contraction coefficients>
...
end basis
or
ecp directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag nelec <number of electrons replaced on tag>
tag <contraction type>
<exponent> <contraction coefficients>
...
end ecp
or
so directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag <contraction type>
<exponent> <contraction coefficients>
...
end so

bas_input_body: format error in the input 0


current input line :
25: basis large cartesian


There is an error in the input file




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


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10:06:40 AM PST  Fri, Nov 7th 2014 

You should post the full input file.
With the information provided, it's hard to tell what is going on.



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