Hi.
I am having some problems to optimize a structure with the grimme 3 empirical dispersion correction. This is my input
START comp14_OPT_PBE-D3
echo
TITLE "comp14_OPT_PBE-D3"
SCRATCH_DIR /tmp
MEMORY heap 400 stack 1500 global 2000 mb
ECHO
GEOMETRY
U 0.00000000 0.00000000 0.24831324
O -0.04244905 1.09973060 2.38349266
O -0.16933323 2.29305243 -0.32534180
O -0.04890406 1.36546616 -2.32371395
O 0.00000000 0.00000000 4.36619187
O -0.03156399 3.60578147 -2.14436916
O 1.80268832 0.11988351 0.18887437
C -0.08405249 2.44875509 -1.63200952
C 0.00000000 0.00000000 3.10772860
O 0.04244905 -1.09973060 2.38349266
O 0.16933323 -2.29305243 -0.32534180
O 0.04890406 -1.36546616 -2.32371395
O -1.80268832 -0.11988351 0.18887437
O 0.03156399 -3.60578147 -2.14436916
C 0.08405249 -2.44875509 -1.63200952
END
BASIS "ao basis" PRINT
U Library "Stuttgart RSC 1997 ECP"
C Library cc-pVDZ
O Library cc-pVDZ
END
ecp
U Library "Stuttgart RSC 1997 ECP"
end
CHARGE -4
DPLOT
SPIN spindens
END
scf
direct
end
RELATIVISTIC
ZORA
END
DFT
xc pbe96
MULT 1
iterations 500
convergence energy 1e-6 density 1e-5
grid xfine
mulliken
disp vdw 3
end
DRIVER
MAXITER 250
END
TASK dft optimize
task dft freq
And this is the error I get
------------------------------------------------------------------------
start: rtdb_open old failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: task dft freq
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
It is strange because the same calculation without the vdw 3 keyword has converged without problem.
Any idea what I am doing wrong?
Thank you!
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