Freq Calculation Error
Just Got Here
11:51:37 AM PDT - Mon, Mar 30th 2020
Hi,

I used SMP system with 12 core and 48GB RAM. I used 7.0.1 newest version of NWChem.

I got following error:


Parallel integral file used 42160 records with 0 large values


HESSIAN: the one electron contributions are done in      20.8s





uhf_fock_setup: could not allocate g_fock2                 555



 current input line : 

   76: task dft freq



For more information see the NWChem manual at 

https://github.com/nwchemgit/nwchem/wiki






this is my input:



charge 0
scratch_dir /home/reza/runs/pour/nwchem/scr
geometry units angstrom
symmetry c1
C -1.01957000 1.02370000 -0.13512000
C                  0.33576000    0.99882000   -0.53399000

C                  1.03113000    2.22719000   -0.63657000

C                  0.39193000    3.43245000   -0.34550000

C                 -0.97108000    3.49341000    0.05871000

C                 -1.63569000    2.24003000    0.13501000

H                 -1.62977000    0.12463000   -0.06705000

H                  2.07807000    2.23852000   -0.92767000

H                  0.98198000    4.35031000   -0.39847000

N                 -1.64117000    4.70090000    0.30430000

F                 -2.97443000    2.19562000    0.44286000

N                  0.95964000   -0.24850000   -0.79030000

C                 -1.06084000    5.96842000   -0.18209000

C                 -2.18194000    7.01061000   -0.33479000

C                 -3.48680000    5.97782000    1.33559000

C                 -2.42191000    4.89098000    1.54791000

O                 -2.90369000    7.21295000    0.89261000

H                 -0.28476000    6.34800000    0.50632000

H                 -0.58968000    5.80026000   -1.15926000

H                 -1.73735000    5.20307000    2.36189000

H                 -2.90496000    3.95280000    1.83934000

H                 -4.23864000    5.62450000    0.60184000

H                 -3.99277000    6.19947000    2.28701000

H                 -1.74690000    7.98508000   -0.59941000

H                 -2.88051000    6.69697000   -1.13591000

C                  2.08529000   -0.44512000   -1.61178000

C                  1.50320000   -2.52153000   -0.73102000

C                  0.35592000   -1.53111000   -0.41720000

O                  2.35772000   -1.80416000   -1.66322000

O                  2.74280000    0.37646000   -2.21273000

C                  2.29530000   -2.94190000    0.52657000

H                  1.13119000   -3.40841000   -1.26762000

N                  3.45690000   -3.76673000    0.22418000

H                  3.32583000   -4.61227000   -0.32241000

C                  4.75519000   -3.35423000    0.49741000

O                  5.00635000   -2.31998000    1.11765000

C                  5.85242000   -4.27889000   -0.02847000

H                  6.58961000   -4.43880000    0.76891000

H                  6.36431000   -3.76738000   -0.85686000

H                  5.48521000   -5.25078000   -0.38671000

H                  2.67397000   -2.05514000    1.05530000

H                  1.60291000   -3.47688000    1.20222000

H                 -0.54157000   -1.74619000   -1.02327000

H                  0.07641000   -1.54128000    0.64748000

O                  0.51353986   -4.62268803   -1.99090136

H                  0.09934503   -5.37158073   -2.46941047

 end

basis
  • library def2-svp
end

dft
grid coarse 
mult 2

 xc new  pbe0 maxima

 semidirect

 iterations 2000
end

task dft freq


Any Help?

Forum Vet
11:27:56 AM PDT - Tue, Mar 31st 2020
Please do not use the non default xc correlation input. It will not work with second derivatives

basis spherical
* library def2-svp
end

dft
 mult 2
  xc  pbe0
  direct
  iterations 2000
  smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

task dft freq


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