Freezing Core orbitals in DFT calculation?

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1:21:22 PM PDT - Fri, Jun 14th 2013
Is there any way I can freeze the core orbitals in a DFT calculation? I am currently moving to a new computer system that uses NWchem and I was previously using Gaussian 09. I want to check my calculations to make sure the numbers line up, however Gaussian automatically freezes the core orbitals.

So any idea how I can do it?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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6:48:49 AM PDT - Tue, Jun 18th 2013
Hi, Can you send or post your input file ? We don't have an explicit frozen core approach within the DFT module. However, you can use ECPs to achieve this. It depends on what you are looking at.

Best,
-Niri

niri.govind@pnl.gov

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5:42:08 AM PDT - Wed, Jun 19th 2013
Yep!
Here is my input file, again I just want to freeze the core orbitals so I can compare the results with those obtained with Gaussian09. Thanks!



echo

start dye-10-B3LYP-631

title "dye-10-B3LYP-631"
charge 0

geometry units angstroms print xyz autosym
  B        3.18136        0.02349        0.04332

  F        4.11857        0.02731       -1.04579

  F        3.91644        0.04264        1.27846

  N        2.25486        1.25196       -0.04650

  N        2.28723       -1.23016       -0.02498

  C        4.09873        2.96064        0.07217

  H        4.54556        2.55943        0.98852

  H        4.17085        4.04948        0.07568

  H        4.68324        2.55746       -0.76234

  C        2.67517        2.54398       -0.03922

  C        1.53080        3.36777       -0.15776

  C        0.38446        2.57429       -0.24348

  C       -1.01394        3.09481       -0.39862

  H       -1.00941        4.17648       -0.58687

  H       -1.62698        2.92363        0.49376

  H       -1.53672        2.62606       -1.23759

  C        0.84953        1.21438       -0.16524

  C        0.17405       -0.01800       -0.19657

  C        0.87992       -1.23152       -0.12656

  C       -0.94262       -3.16521       -0.20381

  H       -0.93805       -4.24560       -0.00791

  H       -1.40067       -3.01505       -1.18817

  H       -1.61318       -2.71059        0.53144

  C        0.44667       -2.60417       -0.12727

  C        1.61412       -3.36557       -0.03676

  C        2.73941       -2.51017        0.02922

  C        4.17385       -2.88743        0.14135

  H        4.74459       -2.48321       -0.70200

  H        4.27436       -3.97377        0.16426

  H        4.61322       -2.45912        1.04913

  C       -1.31949       -0.03792       -0.29458

  C       -1.96121       -0.16882       -1.52811

  H       -1.37552       -0.25813       -2.43674

  C       -3.36368       -0.18138       -1.59999

  H       -3.84218       -0.28109       -2.56627

  C       -4.13595       -0.06872       -0.44361

  C       -3.49130        0.05991        0.81341

  O       -4.32543        0.16151        1.91237

  C       -2.09800        0.07746        0.87620

  H       -1.59524        0.17708        1.83024

  O       -5.51908       -0.07270       -0.41623

  O        1.65529        4.74892       -0.18368

  O        1.77149       -4.74311        0.00181

  H        0.78702        5.19047       -0.23368

  H        0.92134       -5.20847       -0.10790

  C       -3.72882        0.28330        3.23111

  C       -6.23806       -0.19578       -1.67152

  H       -4.57300        0.33651        3.91690

  H       -3.10997       -0.58952        3.47045

  H       -3.12581        1.19534        3.31361

  H       -7.29121       -0.16793       -1.39580

  H       -6.00855        0.63828       -2.34529

  H       -6.01028       -1.14553       -2.17000
end

BASIS "ao basis" PRINT
  1. BASIS SET: (4s) -> [2s]
H S
    18.7311370              0.03349460       

     2.8253937              0.23472695       

     0.6401217              0.81375733
H S
     0.1612778              1.0000000
  1. BASIS SET: (10s,4p) -> [3s,2p]
B S
  2068.8823000              0.0018663        

   310.6495700              0.0142515        

    70.6830330              0.0695516        

    19.8610800              0.2325729        

     6.2993048              0.4670787        

     2.1270270              0.3634314
B SP
     4.7279710             -0.1303938              0.0745976        

     1.1903377             -0.1307889              0.3078467        

     0.3594117              1.1309444              0.7434568
B SP
     0.1267512              1.0000000              1.0000000
  1. BASIS SET: (10s,4p) -> [3s,2p]
C S
  3047.5249000              0.0018347        

   457.3695100              0.0140373        

   103.9486900              0.0688426        

    29.2101550              0.2321844        

     9.2866630              0.4679413        

     3.1639270              0.3623120
C SP
     7.8682724             -0.1193324              0.0689991        

     1.8812885             -0.1608542              0.3164240        

     0.5442493              1.1434564              0.7443083
C SP
     0.1687144              1.0000000              1.0000000
  1. BASIS SET: (10s,4p) -> [3s,2p]
N S
  4173.5110000              0.0018348        

   627.4579000              0.0139950        

   142.9021000              0.0685870        

    40.2343300              0.2322410        

    12.8202100              0.4690700        

     4.3904370              0.3604550
N SP
    11.6263580             -0.1149610              0.0675800        

     2.7162800             -0.1691180              0.3239070        

     0.7722180              1.1458520              0.7408950
N SP
     0.2120313              1.0000000              1.0000000
  1. BASIS SET: (10s,4p) -> [3s,2p]
O S
  5484.6717000              0.0018311        

   825.2349500              0.0139501        

   188.0469600              0.0684451        

    52.9645000              0.2327143        

    16.8975700              0.4701930        

     5.7996353              0.3585209
O SP
    15.5396160             -0.1107775              0.0708743        

     3.5999336             -0.1480263              0.3397528        

     1.0137618              1.1307670              0.7271586
O SP
     0.2700058              1.0000000              1.0000000
  1. BASIS SET: (10s,4p) -> [3s,2p]
F S
  7001.7130900              0.0018196169     

  1051.3660900              0.0139160796     

   239.2856900              0.0684053245     

    67.3974453              0.233185760      

    21.5199573              0.471267439      

     7.40310130             0.356618546
F SP
    20.8479528             -0.108506975            0.0716287243     

     4.80830834            -0.146451658            0.3459121030     

     1.34406986             1.128688580            0.7224699570
F SP
     0.358151393            1.0000000              1.0000000
end

dft
 xc b3lyp

 mult 1
end

task dft optimize

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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6:16:22 AM PDT - Wed, Jun 19th 2013
Hi, Like I mentioned earlier we don't have a frozen core approach within the DFT module. I'll need to implement it. However, I was wanting to see your input to see if you had any heavier atoms where you potentially could use an ECP and compare the results. We cannot make a direct comparison in this case for now. Apologies for that.

Best,
-Niri

niri.govind@pnl.gov

Just Got Here
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8:09:22 AM PDT - Thu, Jun 20th 2013
Meh
Not a problem! We compared the results we could get and are working with them accordingly. We were just hoping for some extra confirmation.

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6:03:21 AM PST - Wed, Dec 31st 2014
Has the feature been implemented in NWChem.6.5?


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