number of correlated electrons
Just Got Here
3:11:17 AM PDT - Thu, Jun 8th 2017
Dear all,

Is it possible to see the number of correlated electrons from the nwchem output file.
I tried to use freeze atomic, but it seems the output energy is same when I use the default setup. Is it possible to see directly from the output something like number of correlated electrons or number of correlated orbitals?

I used print debug in the input file, but still failed to find this information from *.out. Any suggest is welcomed.

Thank you in advance!

Forum Vet
9:03:10 AM PDT - Thu, Jun 8th 2017
Could you please post the input file?

Just Got Here
1:35:18 AM PDT - Sun, Jun 11th 2017
input file
echo

memory heap 8000 mb stack 16000 mb global 24000 mb
print debug
START LenEff
TITLE "1"

CHARGE -1

geometry noautoz
P                  0.00000000    0.00000000    0.00000000

F                  0.00000000    0.00000000    1.62529100

F                  0.00000000    1.62529100    0.00000000

F                  1.62529100    0.00000000    0.00000000

F                  0.00000000   -1.62529100    0.00000000

F                 -1.62529100    0.00000000    0.00000000

F                  0.00000000    0.00000000   -1.62529100
end
BASIS "ao basis" PRINT
  1. BASIS SET: (13s,9p,2d) -> [5s,4p,2d]
P S
 94840.0000000              0.255509D-03          -0.696939D-04           0.191199D-04     

 14220.0000000              0.198193D-02          -0.535266D-03           0.147223D-03     

  3236.0000000              0.102760D-01          -0.283709D-02           0.777912D-03     

   917.1000000              0.414823D-01          -0.113983D-01           0.314546D-02     

   299.5000000              0.131984D+00          -0.392929D-01           0.108200D-01     

   108.1000000              0.308662D+00          -0.996364D-01           0.279957D-01     

    42.1800000              0.420647D+00          -0.197983D+00           0.563978D-01     

    17.2800000              0.222878D+00          -0.114860D+00           0.358190D-01     

     4.8580000              0.164035D-01           0.518595D+00          -0.193387D+00     

     1.8180000             -0.254255D-02           0.601847D+00          -0.372097D+00     

     0.3372000              0.748050D-03           0.368612D-01           0.624246D+00
P S
     0.1232000              1.0000000
P S
     0.0417000              1.0000000
P P
   370.5000000              0.395005D-02          -0.959832D-03     

    87.3300000              0.302492D-01          -0.711177D-02     

    27.5900000              0.129554D+00          -0.327122D-01     

    10.0000000              0.327594D+00          -0.795784D-01     

     3.8250000              0.456992D+00          -0.135016D+00     

     1.4940000              0.253086D+00          -0.910585D-02     

     0.3921000              0.168798D-01           0.537802D+00
P P
     0.1186000              1.0000000
P P
     0.0343000              1.0000000
P D
     0.3730000              1.0000000
P D
     0.1130000              1.0000000
  1. BASIS SET: (11s,6p,2d) -> [5s,4p,2d]
F S
 14710.0000000              0.0007210             -0.0001650        

  2207.0000000              0.0055530             -0.0013080        

   502.8000000              0.0282670             -0.0064950        

   142.6000000              0.1064440             -0.0266910        

    46.4700000              0.2868140             -0.0736900        

    16.7000000              0.4486410             -0.1707760        

     6.3560000              0.2647610             -0.1123270        

     1.3160000              0.0153330              0.5628140
F S
     0.3897000              1.0000000
F S
    10.4260000              1.0000000
F S
     0.0986300              1.0000000
F P
    22.6700000              0.0448780        

     4.9770000              0.2357180        

     1.3470000              0.5085210
F P
     0.3471000              1.0000000
F P
    32.8300000              1.0000000
F P
     0.0850200              1.0000000
F D
     1.6400000              1.0000000
F D
     0.4640000              1.0000000
END

MP2
 freeze atomic F 1 P 2

 tight
END

driver
 tight

 maxiter 100000
end

task mp2 energy

The above is my input file.

Thank you in advance!

Best Regards

Forum Vet
12:09:25 PM PDT - Mon, Jun 12th 2017
I have tried three different input files with three different "freeze" settings and, as you can see below, the MP2 energies are not the same ... could you report the MP2 energies you are getting?

$ egrep Active\ alpha\ occ caoz.output.18*
caoz.output.1846442: Active alpha occupied = 24
caoz.output.1846443: Active alpha occupied = 27
caoz.output.1846446: Active alpha occupied = 35

$ egrep freez caoz.output.18*
caoz.output.1846442: freeze atomic
caoz.output.1846443: freeze atomic F 1 P 2
caoz.output.1846443:# freeze atomic

$ egrep l\ MP2 caoz.output.18*
caoz.output.1846442: Total MP2 energy -939.133322894527
caoz.output.1846443: Total MP2 energy -939.145957463024
caoz.output.1846446: Total MP2 energy -939.383631763857


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