number of correlated electrons

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Just Got Here
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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!
Edited On 3:13:01 AM PDT - Thu, Jun 8th 2017 by Caoz

Forum Vet
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Posts 1355
Could you please post the input file?

Just Got Here
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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
Threads 7
Posts 1355
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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