Freq Calculation Error


Just Got Here
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
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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