Freezing Core orbitals in DFT calculation?

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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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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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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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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

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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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Has the feature been implemented in NWChem.6.5?

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Quote:Hde Dec 31st 5:03 am
Has the feature been implemented in NWChem.6.5?


No


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