Different ECP assignments for the same type of atoms
Clicked A Few Times
12:10:28 PM PST - Thu, Nov 28th 2013
hi, all
The following is my input:

start gly-p-scf-iglo

charge 1
geometry units angstrom
symmetry c1
C1                  0.72627200   -0.73267900   -0.00006800

H                  0.68428200   -1.39362000   -0.87166600

H                  0.68423400   -1.39413200    0.87111400

C4                 -0.54191800    0.11198600   -0.00000500

O                 -0.57888000    1.31544300   -0.00003800

O                 -1.65356400   -0.66092600    0.00008100

H                 -2.41348300   -0.05967000   -0.00012900

N                  1.97103100    0.01188900    0.00010100

H                  2.00074000    0.62601100   -0.80810400

H                  2.00043000    0.62620600    0.80817200
end

basis
 * library 6-311G** except C1 C4

 C1 library IGLO-III

 C4 library "CRENBL ECP"
end

ecp
 C4 library "CRENBL ECP"
end

dft
  mult 2

  iterations 200
  1. convergence lshift 2.5
  cgmin

  xc b3lyp
  1. odft
  print "final vectors analysis"
end

task dft


I want to apply ECP only on one of the two carbon atoms (C4). Well, this doesn't work. NWChem omitted the 1s electrons of all carbon atoms during the calculation. Is there something wrong in my input for this purpose?
Thank you very much for any help!

Clicked A Few Times
12:18:15 PM PST - Thu, Nov 28th 2013
Please forget the "1. 1. 1...." lines before and after my input file. I have no idea how it was generated there when I submitted my post. Sorry about that!

Clicked A Few Times
11:48:58 AM PST - Fri, Nov 29th 2013
I almost know the reason why I could not apply the ECP only to C4: any tag in the ECP directive will try to match as many tags in the geometry directive as possible. Although there is not an exact match for C1, but the C4 tag in the ECP directive has already defined an ECP for the carbon element, so the ECP is also applied on C1.
Maybe the only way to circumvent this is to modify the source code.

Forum Vet
11:34:49 AM PST - Sat, Nov 30th 2013
Heischodir
Could you please post the full output file?
Thanks

Clicked A Few Times
6:44:16 PM PST - Sat, Nov 30th 2013
Thank you very much for your reply! The full output file is too lengthy...I don't know how to attach a file to the post...what kind of information do you want?

Quote:Edoapra Nov 30th 10:34 am
Heischodir
Could you please post the full output file?
Thanks

Forum Regular
7:45:38 AM PST - Sun, Dec 1st 2013
Hi, Yes, you can. There's a legacy bug (or feature) in the code that we need to address. Here's a simple example to work around this issue.

Best,
-Niri
niri.govind@pnl.gov

geometry
br1 0.0 0.0 0.0
br2 1.0 1.0 1.0
...
end


basis spherical
  1. All electron basis for Br1
Br1 S
  2510168.1813580     0.0005870

   255920.3014160     0.0025540

    42926.7816130     0.0093620

     9598.4987220     0.0324940

     2631.0117200     0.1052550

      839.3464570     0.2731210

      297.3153240     0.4553680

      109.4442090     0.2822090
Br1 S
      703.5226890    -0.0224340

      208.1161200    -0.1102120

       32.1819000     0.5765710

       13.2568010     0.5096790
Br1 S
       22.3671200    -0.3766750

        3.7692610     1.1743800
Br1 S
        7.0642820     1.0000000
Br1 S
        2.4248250    -0.3462480

        0.4030410     1.1621600
Br1 S
        1.6294720     1.0000000
Br1 S
        0.6728680     1.0000000
Br1 S
        0.1506780     1.0000000
Br1 S
        0.0767950     1.0000000
Br1 S
        0.0255983     1.0000000
Br1 P
     9388.8284230     0.0009620

     1797.9974620     0.0069750

      520.2242000     0.0367110

      184.1040400     0.1377650

       73.1638320     0.3332940

       30.8540420     0.4555020

       12.8795960     0.2147640
Br1 P
       60.7446980    -0.0591240

        8.7841360     1.0197560
Br1 P
       12.6229240     1.0000000
Br1 P
        3.7055080     1.0000000
Br1 P
        1.5335310     1.0000000
Br1 P
        0.6487920     1.0000000
Br1 P
        0.2508370     1.0000000
Br1 P
        0.0935980     1.0000000
Br1 P
        0.0311993     1.0000000
Br1 D
      275.6270500     0.0094480

       80.9694760     0.0731120

       30.0873130     0.2979810

       12.4222560     0.7310310
Br1 D
        9.2961070     1.0000000
Br1 D
        5.2792990     1.0000000
Br1 D
        2.2070980     0.7963700

        0.8461580     0.2706400
Br1 D
        0.7574420     1.0000000
Br1 D
        0.4352780     1.0000000
Br1 D
        0.2048920     1.0000000
Br1 D
        0.0682973     1.0000000
Br1 F
       15.6761880     1.0000000
Br1 F
        6.6053690     1.0000000
Br1 F
        2.8385920     1.0000000
Br1 F
        0.8008950     1.0000000
Br1 F
        0.3170290     1.0000000
Br1 F
        0.1056763     1.0000000
Br1 G
       10.7808650     1.0000000
Br1 G
        4.1522410     1.0000000
Br1 G
        0.8054740     0.6161980

        0.3437920     0.4945990
Br1 G
        0.1225728     1.0000000
Br1 H
        7.4310780     1.0000000
Br1 H
        2.4770260     1.0000000
  1. ECP basis for Br2
Br2 S
     1.1590000              1.0000000
Br2 S
     0.7107000              1.0000000
Br2 S
     0.1905000              1.0000000
Br2 P
     2.6910000              1.0000000
Br2 P
     0.4446000              1.0000000
Br2 P
     0.1377000              1.0000000
Br2 P
     0.0376000              1.0000000
Br2 D
     0.4340000              1.0000000
end

ecp
  1. No ecp for Br1
Br1 nelec 0
Br1 ul
1 213.6143969 0.0000001
2 41.0585380 0.0000001
2 8.7086530 0.0000001
2 2.6074661 0.0000001
Br1 S
0 54.1980682 0.0000001
1 32.9053558 0.0000001
2 13.6744890 0.0000001
2 3.0341152 0.0000001
Br1 P
0 54.2563340 0.0000001
1 26.0095593 0.0000001
2 28.2012995 0.0000001
2 9.4341061 0.0000001
2 2.5321764 0.0000001
Br1 D
0 87.6328721 0.0000001
1 61.7373377 0.0000001
2 32.4385104 0.0000001
2 8.7537199 0.0000001
2 1.6633189 0.0000001
  1. ECP definition for Br2
Br2 nelec 28
Br2 ul
1 213.6143969 -28.0000000
2 41.0585380 -134.9268852
2 8.7086530 -41.9271913
2 2.6074661 -5.9336420
Br2 S
0 54.1980682 3.0000000
1 32.9053558 27.3430642
2 13.6744890 118.8028847
2 3.0341152 43.4354876
Br2 P
0 54.2563340 5.0000000
1 26.0095593 25.0504252
2 28.2012995 92.6157463
2 9.4341061 95.8249016
2 2.5321764 26.2684983
Br2 D
0 87.6328721 3.0000000
1 61.7373377 22.5533557
2 32.4385104 178.1241988
2 8.7537199 76.9924162
2 1.6633189 9.4818270
end


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