Accurate ab Initio Spin Densities
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
American Chemical Society
2012
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3373140/ |