# projecting small basis onto larger one

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 Gpw501 Member Profile Send PM
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 3:52:26 AM PDT - Thu, Sep 5th 2013 Anyone have any idea's on this? Thanks Geoff.

 Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop Profile Send PM
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 8:55:12 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.nwchem-sw.org/index.php/Release62:Hartree-Fock_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

 Gpw501 Member Profile Send PM
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 11:25:01 AM 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 (6-311G**) 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 (6-311+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 meta-stable solution. This has nothing to do with loose convergence criteria either, for example this is the final iteration: 41 -398.1138230759 8.43D-08 9.58D-09 605.6 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.

 Shahabnaghavi Member Profile Send PM
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 1:30:02 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 (HOMO--LUMO). my molecule had about 60-70 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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 Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop Profile Send PM
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 11:03:00 AM 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 sto-3g end basis large * library 3-21g 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 ```

 Gpw501 Member Profile Send PM
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 6:40:47 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 6:41:20 AM PDT - Wed, Sep 11th 2013 by Gpw501

 Gpw501 Member Profile Send PM
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 6:31:27 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.

 Nwchemy Member Profile Send PM
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 7:06:02 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 [file ] [except ] [rel] tag [rel] ... end basis ``` or ```ecp directive body format is: tag library [file ] [except ] [rel] tag nelec tag ... end ecp ``` or ```so directive body format is: tag library [file ] [except ] [rel] tag ... 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 Profile Send PM
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 9:06:40 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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