lucia_csf

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lucia

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lucia3

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lucia5

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gasrou

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putting all the options back in

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putting all the options back in

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global arrays of integrals in LUCIA order. The routines to calculate numbers of ints not included yet.

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updates

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moved modifications to lucia/lucia.F

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moved ints arrays here

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modified back to before

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HvD: Completed the York and Karplus COSMO model. The only outstanding
thing is checking the value of zeta. At the moment this is set to 1.0.
Although this seems to give roughly reasonable results I haven't checked
that this value actually reproduces the Born solvation energies. York
and Karplus explicitly optimized zeta to match the Born solvation 
energies.
I have also updated the baselines so that the COSMO test cases match
the corresponding implementations.


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new

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HvD: The matrices g_adens and g_bdens only exist if we have a
density functional. The matrix g_cdens is always created, and g_odens
always exists if we have unpaired electrons. So these matrices 
a better candidates to calculate the interaction energy between the
embedding charges and the electrons (no dependence on the density
functional). Hence I have switched the code to using the latter.
This fix allows QM/MM calculations in combination with the CGMIN 
optimizer in DFT.


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tensor slicing for CR-EOMCCSD(T)

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tensor slicing E_6dts

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tensor slicing gr_N_6dts

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tensor slicing ex_6dts

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tensor slicing n2_mem_6dts

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