I'm trying to use the Minnesota density functionals to calculate shielding properties. They didn't work before because second derivatives were not available for these functionals. I thought that NWXC variants in NWChem 6.6 would permit these calculations to work.
echo
start molecule
title "methyl acetate new_m06"
charge 0
geometry units angstroms print xyz
symmetry c1
C -0.20303716 0.60776819 0.00000000
C 0.06218434 -1.81785023 0.00000000
C 1.30579009 0.72008810 0.00000000
H -0.63926924 -2.65624398 0.00000000
H 0.69073821 -1.87801493 0.89782106
H 0.69073821 -1.87801493 -0.89782106
H 1.56762049 1.78053434 0.00000000
H 1.74327507 0.24209262 -0.88554774
H 1.74327507 0.24209262 0.88554774
O -0.94067024 1.55858325 0.00000000
O -0.74955206 -0.64124240 0.00000000
end
basis spherical
* library cc-pvdz
end
dft
xc new m06
end
property
shielding 9 1 2 3 4 5 6 7 8 9
end
task dft property
I have tried "xc new...", "xc new autodiff...", and "xc new maxima..." variants. Each attempt terminates with an error like this:
...
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
Last System Error Message from Task 0:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 11.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 79, address 0x103219c68:
current right signature 0 != proper right signature 1431655765
0:Segmentation Violation error, status=: 11
(rank:0 hostname:mbe-laptop pid:32244):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
P.S. I thought I posted a question about this same issue a few months ago but I'm currently unable to find it.
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