Implement CABS Singles correction#3265
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foxtran wants to merge 4 commits into
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Still not close enough to MRCC/Molpro result as a HF job, is it? |
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@jeanwsr, MRCC & MolPro are also not consistent... May be cc-pVDZ basis is not consistent between different programs. I'll try with other basis sets. |
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Ah... The problem is with core electrons. |
Author
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So, the problems were:
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This patch adds CABS Singles correction according to https://www.molpro.net/manual/doku.php?id=explicitly_correlated_methods#cabs_singles_correction
Tests were verified by comparing values from MRCC & MolPro. See basis setup & numbers in tests.
Refs:
Related to #3264