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Description
Describe the bug
VEM TDDFT optimizations all fail after the first gradient https://groups.google.com/g/nwchem-forum/c/E0iK63zBbSA since hnd_coschg tries to use g_vem(3) that was destroyed in the tddft_gradient
To Reproduce
Input for reproducer
geometry
c 0.00000000 0.00000000 0.00000000
h1 0.62442915 0.62442915 0.62442915
h1 -0.62442915 -0.62442915 0.62442915
h -0.62442915 0.62442915 -0.62442915
h 0.62442915 -0.62442915 -0.62442915
end
BASIS spherical
* library 6-31G
END
dft
xc xpbe96 cpbe96
end
cosmo
do_cosmo_vem 1
solvent dmso
end
driver
maxiter 20
end
tddft
nroots 1
algorithm 1
notriplet
target 1
civecs
grad
root 1
end
end
task tddft optimize