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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
The text was updated successfully, but these errors were encountered:
fix for VEM optimization issue nwchemgit#1030
823dd34
1976681
reproducer for nwchemgit#1030
68dc39d
edoapra
ngovind
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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
The text was updated successfully, but these errors were encountered: