# Freezing Core orbitals in DFT calculation?

Viewed 4430 times, With a total of 6 Posts

 Bunnyslayerz Member Profile Send PM
 Just Got Here Threads 2 Posts 4
 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 Profile Send PM
 Forum Regular Threads 4 Posts 212
 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

 Bunnyslayerz Member Profile Send PM
 Just Got Here Threads 2 Posts 4
 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 ``` BASIS SET: (4s) -> [2s] H S ``` 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 ``` H S ``` 0.1612778 1.0000000 ``` 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 ``` 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 ``` 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 ``` 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 ``` 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 Profile Send PM
 Forum Regular Threads 4 Posts 212
 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

 Bunnyslayerz Member Profile Send PM
 Just Got Here Threads 2 Posts 4
 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.

 Hde Member Profile Send PM
 Clicked A Few Times Threads 4 Posts 13
 6:03:21 AM PST - Wed, Dec 31st 2014 Has the feature been implemented in NWChem.6.5?

 Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop Profile Send PM
 Forum Vet Threads 12 Posts 1676
 5:06:48 PM PST - Thu, Nov 5th 2015 Quote:Hde Dec 31st 5:03 amHas the feature been implemented in NWChem.6.5? No

 Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC