features
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features [2017/12/12 12:38] – tsaue | features [2017/12/12 12:39] – tsaue | ||
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* Restart for RELCCSD. Contributor: | * Restart for RELCCSD. Contributor: | ||
- | ==== Performance Improvements | + | == Performance Improvements == |
- | * Restored integral screening | + | * Restored integral screening. Contributor: |
- | * POLPRP module + Davidson diagonalizer now parallel | + | * POLPRP module + Davidson diagonalizer now parallel. Contributor: |
== Corrections == | == Corrections == | ||
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== Change of defaults == | == Change of defaults == | ||
- | * Change of final (open shell) orbital energies + SCF cycle modification | + | * Change of final (open shell) orbital energies + SCF cycle modification. Contributors: |
* .SKIPEP is now default for KR-MCSCF, new keyword [[http:// | * .SKIPEP is now default for KR-MCSCF, new keyword [[http:// | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg