Need help with Open-shell NEDA

Need help with Open-shell NEDA

Postby tuan_nguyen » Sat May 18, 2019 10:11 pm

Hello,
I am having some trouble with open shell Neda.
My goal is to run Neda on Cu2+ complex (charge =2, multiplicity =2) at UB3LYP/ACCT level. Here is my input
Code: Select all
$CONTRL SCFTYP=UHF DFTTYP=B3LYV1RP RUNTYP=ENERGY NOSYM=1 COORD=UNIQUE
 MULT=2 ICHARG=2 ISPHER=1 $END
 $SYSTEM MEMORY=10000000 $END
 $INTGRL NOPK=1 $END
 $BASIS GBASIS=ACCT $END
 $NBO $END
 $DEL
   ALPHA NEDA END
   BETA NEDA END
 $END
 $DATA
Cu(2+) + h2o...B3LYPV1R/ACCT
Cs

The output does not include the natrural energy decomposition analysis.
Here is a portion of the output, I believe, where the problem occur.
Code: Select all
          --------------------
          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES  141378 WORDS OF MEMORY.
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    7
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   22
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =   56
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  121
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC =  232
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =  407
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC =  584
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC = 1049
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC = 1910
 II,JST,KST,LST = 12  1  1  1 NREC =         1 INTLOC = 3338
 II,JST,KST,LST = 13  1  1  1 NREC =         1 INTLOC = 5567
 II,JST,KST,LST = 14  1  1  1 NREC =         1 INTLOC = 8894
 II,JST,KST,LST = 15  1  1  1 NREC =         2 INTLOC = 3821
 II,JST,KST,LST = 16  1  1  1 NREC =         3 INTLOC = 6425
 II,JST,KST,LST = 17  1  1  1 NREC =         5 INTLOC = 4586
 II,JST,KST,LST = 18  1  1  1 NREC =         8 INTLOC = 2192
 II,JST,KST,LST = 19  1  1  1 NREC =        15 INTLOC = 3518
 II,JST,KST,LST = 20  1  1  1 NREC =        26 INTLOC =13931
 II,JST,KST,LST = 21  1  1  1 NREC =        56 INTLOC =10028
 II,JST,KST,LST = 22  1  1  1 NREC =        59 INTLOC = 8684
 II,JST,KST,LST = 23  1  1  1 NREC =        68 INTLOC = 2468
 II,JST,KST,LST = 24  1  1  1 NREC =        88 INTLOC = 4472
 II,JST,KST,LST = 25  1  1  1 NREC =       130 INTLOC = 6865
 II,JST,KST,LST = 26  1  1  1 NREC =       220 INTLOC =13870
 II,JST,KST,LST = 27  1  1  1 NREC =       236 INTLOC =  768
 II,JST,KST,LST = 28  1  1  1 NREC =       251 INTLOC =13020
 II,JST,KST,LST = 29  1  1  1 NREC =       267 INTLOC = 7280
 II,JST,KST,LST = 30  1  1  1 NREC =       284 INTLOC = 3505
 II,JST,KST,LST = 31  1  1  1 NREC =       327 INTLOC =12690
 II,JST,KST,LST = 32  1  1  1 NREC =       381 INTLOC = 1580
 II,JST,KST,LST = 33  1  1  1 NREC =       438 INTLOC = 6878
 II,JST,KST,LST = 34  1  1  1 NREC =       551 INTLOC =13336
 II,JST,KST,LST = 35  1  1  1 NREC =       694 INTLOC =10140
 II,JST,KST,LST = 36  1  1  1 NREC =       965 INTLOC = 6298
 II,JST,KST,LST = 37  1  1  1 NREC =       998 INTLOC = 5611
 II,JST,KST,LST = 38  1  1  1 NREC =      1095 INTLOC =10540
 II,JST,KST,LST = 39  1  1  1 NREC =      1307 INTLOC = 7739
 II,JST,KST,LST = 40  1  1  1 NREC =      1708 INTLOC =13634
 II,JST,KST,LST = 41  1  1  1 NREC =      1783 INTLOC = 4541
 II,JST,KST,LST = 42  1  1  1 NREC =      1875 INTLOC = 9295
 II,JST,KST,LST = 43  1  1  1 NREC =      1970 INTLOC = 5464
 II,JST,KST,LST = 44  1  1  1 NREC =      2196 INTLOC =12058
 II,JST,KST,LST = 45  1  1  1 NREC =      2492 INTLOC =13635
 II,JST,KST,LST = 46  1  1  1 NREC =      3057 INTLOC = 3976
 II,JST,KST,LST = 47  1  1  1 NREC =      3173 INTLOC = 4419
 II,JST,KST,LST = 48  1  1  1 NREC =      3523 INTLOC = 8758
 II,JST,KST,LST = 49  1  1  1 NREC =      4270 INTLOC = 4811
 II,JST,KST,LST = 50  1  1  1 NREC =      4383 INTLOC = 5277
 II,JST,KST,LST = 51  1  1  1 NREC =      4520 INTLOC = 3863
 II,JST,KST,LST = 52  1  1  1 NREC =      4660 INTLOC = 9143
 II,JST,KST,LST = 53  1  1  1 NREC =      5001 INTLOC =14788
 II,JST,KST,LST = 54  1  1  1 NREC =      5435 INTLOC =  130
 II,JST,KST,LST = 55  1  1  1 NREC =      6262 INTLOC =12062
 II,JST,KST,LST = 56  1  1  1 NREC =      6431 INTLOC =   34
 II,JST,KST,LST = 57  1  1  1 NREC =      6935 INTLOC =  108
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =           120012098
       8001 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =   153.97 TOTAL CPU TIME =        211.7 (      3.5 MIN)
 TOTAL WALL CLOCK TIME=        218.5 SECONDS, CPU UTILIZATION IS    96.89%


 DELETE: Missing A(LPHA) for open-shell deletion

Moreover, when I remove the DFTTYP=B3LYPV1R, the calculation terminate normally with output include the NEDA section as usual, so I assume the problem is with the DFT option. Also, if I include MPLEVL=2 instead of DFTTYP=B3LYPV1R, the problem does occur.
Where did I do wrong? How to implement open-shell NEDA correctly for theory of higher level than UHF?
Thank you very much.
tuan_nguyen
 
Posts: 2
Joined: Sat May 18, 2019 9:46 pm

Re: Need help with Open-shell NEDA

Postby ericg » Sun May 19, 2019 1:17 pm

Can you post the full input file for your calculation so that I can try this myself?

DFT-based analysis should work; MPLEVL=2 will not.

Eric
ericg
 
Posts: 317
Joined: Sat Dec 29, 2012 9:31 am

Re: Need help with Open-shell NEDA

Postby tuan_nguyen » Sun May 19, 2019 7:06 pm

Here you go.
Code: Select all
 $CONTRL DFTTYP=B3LYPV1R SCFTYP=UHF RUNTYP=ENERGY NOSYM=1 COORD=UNIQUE
 MULT=2 ICHARG=2 ISPHER=1 $END
 $SYSTEM MEMORY=10000000 $END
 $INTGRL NOPK=1 $END
 $BASIS GBASIS=ACCT $END
 $NBO $END
 $DEL
   ALPHA NEDA END
   BETA NEDA END
 $END
 $DATA
Cu(2+) + h2o...b3lypv1r/acct
Cs

 Cu  29              -0.00002000   -0.50491900    0.00000000
 O   8               -0.00002000    1.34804300    0.00000000
 H   1                0.79131200    1.92866700    0.00000000
 H   1               -0.79056600    1.92964800    0.00000000
 $END



Thank you very much
tuan_nguyen
 
Posts: 2
Joined: Sat May 18, 2019 9:46 pm

Re: Need help with Open-shell NEDA

Postby ericg » Mon May 20, 2019 8:37 am

NEDA fails in this case because the default NBO-based analysis encounters different fragments for the alpha and beta spin systems. The alpha system has two fragments, the Cu ion and H2O, whereas the beta system has only one, CuH2O (because there is a beta Cu-O bonding NBO). NEDA is confused and terminates.

There are a number of ways to avoid differing fragments for different spins. You can use $CHOOSE input to specify the alpha and beta bond patterns, ensuring that there is no beta Cu-O bond. Alternatively, you can use MOLUNIT input to define molecular units for NBO analysis.

$nbo molunit <1> <2-4> $end

This input defines two molecular units, the Cu ion (atom 1) and the water molecule (atoms 2-4). These units then serve as the fragments for NEDA. See the NBO manual for details on MOLUNIT.

Or you can use NAO-based NEDA (which gives results identical to the default NBO-based analysis):

$del nao alpha neda (1) (2-4) end beta neda (1) (2-4) end $end

The 'nao' (before the alpha input) enables the NAO-based analysis, and the alpha and beta fragments for NEDA are then defined by atom (similar to the MOLUNIT input above).

Eric
ericg
 
Posts: 317
Joined: Sat Dec 29, 2012 9:31 am


Return to General NBO Discussion

Who is online

Users browsing this forum: DerikPet and 1 guest

cron