DFT Projecting from a Small Basis into a Large Basis

Just Got Here

6:28:19 AM PDT - Thu, Mar 29th 2012

Dear NWChem Users,
I have been trying to run DFT calculations, and the large basis by itself seems to land on the wrong answer. So I added a small basis guess before the large basis calculation and get the following results. I only copied the bottom 100 lines of the output. Thank you for any help.

Input File:

echo
title "set COR index BkyplateBkyplate-50.0-3.7 Coronene-Coronene Stacked at 3.7 A with curvature of 50.0 deg."

memory total 1000 mb noverify

charge 0
geometry units angstroms
zmatrix
X
X 1 XX
X 2 XX 1 A0
C 3 CX 2 A0 1 0.0
C 3 CX 2 A0 1 60.0
C 3 CX 2 A0 1 120.0
C 3 CX 2 A0 1 180.0
C 3 CX 2 A0 1 240.0
C 3 CX 2 A0 1 300.0
C 4 CC 5 A1 6 D1
C 5 CC 6 A1 7 D1
C 6 CC 7 A1 8 D1
C 7 CC 8 A1 9 D1
C 8 CC 9 A1 4 D1
C 9 CC 4 A1 5 D1
C 10 CC 11 A2 5 D2
C 11 CC 10 A2 4 D2n
C 11 CC 12 A2 6 D2
C 12 CC 11 A2 5 D2n
C 12 CC 13 A2 7 D2
C 13 CC 12 A2 6 D2n
C 13 CC 14 A2 8 D2
C 14 CC 13 A2 7 D2n
C 14 CC 15 A2 9 D2
C 15 CC 14 A2 8 D2n
C 15 CC 10 A2 4 D2
C 10 CC 15 A2 9 D2n
H 16 CH 17 A3 11 D2
H 17 CH 16 A3 10 D2n
H 18 CH 19 A3 12 D2
H 19 CH 18 A3 11 D2n
H 20 CH 21 A3 13 D2
H 21 CH 20 A3 12 D2n
H 22 CH 23 A3 14 D2
H 23 CH 22 A3 13 D2n
H 24 CH 25 A3 15 D2
H 25 CH 24 A3 14 D2n
H 26 CH 27 A3 10 D2
H 27 CH 26 A3 15 D2n
X 1 R 2 A0 3 180.0
X 40 XX 1 A0 2 0.0
X 41 XX 40 A0 1 0.0
C 42 CX 41 A0 40 0.0
C 42 CX 41 A0 40 60.0
C 42 CX 41 A0 40 120.0
C 42 CX 41 A0 40 180.0
C 42 CX 41 A0 40 240.0
C 42 CX 41 A0 40 300.0
C 43 CC 44 A1 45 D1
C 44 CC 45 A1 46 D1
C 45 CC 46 A1 47 D1
C 46 CC 47 A1 48 D1
C 47 CC 48 A1 43 D1
C 48 CC 43 A1 44 D1
C 49 CC 50 A2 44 D2
C 50 CC 49 A2 43 D2n
C 50 CC 51 A2 45 D2
C 51 CC 50 A2 44 D2n
C 51 CC 52 A2 46 D2
C 52 CC 51 A2 45 D2n
C 52 CC 53 A2 47 D2
C 53 CC 52 A2 46 D2n
C 53 CC 54 A2 48 D2
C 54 CC 53 A2 47 D2n
C 54 CC 49 A2 43 D2
C 49 CC 54 A2 48 D2n
H 55 CH 56 A3 50 D2
H 56 CH 55 A3 49 D2n
H 57 CH 58 A3 51 D2
H 58 CH 57 A3 50 D2n
H 59 CH 60 A3 52 D2
H 60 CH 59 A3 51 D2n
H 61 CH 62 A3 53 D2
H 62 CH 61 A3 52 D2n
H 63 CH 64 A3 54 D2
H 64 CH 63 A3 53 D2n
H 65 CH 66 A3 49 D2
H 66 CH 65 A3 54 D2n
constants
XX 1.0
CX 1.3915
CC 1.3915
CH 1.08
A0 90.0
A1 117.621130347558
A2 62.3788696524421
A3 121.189434826221
D1 155
D2 180
D2n -180
R 3.7
end
end

basis "smallbasis" spherical

 * library sto-3g

end
basis "bigbasis" spherical

  C  library aug-cc-pVDZ

  H  library     cc-pVDZ

end

set "ao basis" "smallbasis"
dft

 xc b3lyp

 disp

 direct

 grid fine

 iterations 500

 tolerances tight

 vectors input atomic output "4.movecs"

end
task dft

set "ao basis" "bigbasis"
dft

  xc b3lyp

  disp

  direct

  convergence energy 1e-8

  convergence density 1e-8

  convergence gradient 1e-6

  vectors input project "smallbasis" "4.movecs"

  grid fine

  tolerances tight

  iterations 500

end

task dft

Output

WARNING : Found    79 linear dependencies

S eigenvalue threshold:     1.00000E-05

Smallest S eigenvalue :     5.12228E-10

Largest  S eigenvalue :     9.01593E-06

!! The overlap matrix has  79 vectors deemed linearly dependent with

   eigenvalues:

5.12D-10 2.92D-09 1.48D-08 3.20D-08 8.67D-08 8.79D-08 9.48D-08 9.48D-08

1.00D-07 1.00D-07 1.23D-07 1.38D-07 1.64D-07 1.96D-07 1.96D-07 2.37D-07

3.25D-07 3.67D-07 4.23D-07 4.23D-07 4.50D-07 4.62D-07 4.62D-07 5.70D-07

5.70D-07 5.89D-07 6.84D-07 6.84D-07 8.50D-07 8.50D-07 8.72D-07 8.72D-07

1.00D-06 1.00D-06 1.08D-06 1.32D-06 1.34D-06 1.34D-06 1.37D-06 1.37D-06

1.51D-06 1.51D-06 1.61D-06 1.61D-06 1.87D-06 1.87D-06 2.23D-06 2.35D-06

2.35D-06 2.58D-06 2.58D-06 2.69D-06 2.95D-06 2.99D-06 3.92D-06 4.09D-06

4.09D-06 4.10D-06 4.10D-06 4.24D-06 5.32D-06 5.32D-06 5.44D-06 5.44D-06

5.69D-06 5.69D-06 5.78D-06 6.15D-06 6.48D-06 6.48D-06 6.50D-06 6.93D-06

6.93D-06 7.59D-06 7.59D-06 7.89D-06 8.03D-06 8.03D-06 9.02D-06

   Orbital projection guess

   ------------------------

------------------------------------------------------------------------

movecs_read_header: title too short      102

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 current input line :

  137: task dft

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There is an error in the input file

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For more information see the NWChem manual at

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

For further details see manual section:

Forum Vet

9:08:48 AM PDT - Thu, Mar 29th 2012
Mkennedy8, 1) Your failure to use the vectors projected guess is due to the fact that you hit a bug when the title is longer of 80 characters (your is 102). We will provide a fix for this in future NWChem releases. 2) Instead of using the projected guess, a more successful strategy for this case is to use the default atomic guess, but to skip the non-variational SCF that the NWChem DFT code does before starting the regular SCF. Here is a snippet of the code that allows you to do this (by using the "set quickguess t" directive) Cheers, Edo set "ao basis" "bigbasis" dft xc b3lyp disp tolerances tight direct vectors input atomic end set quickguess t task dft

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