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Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Files | |
| file | CISData.h [code] |
| file | CISLinearResponseTimeDependentCalculator.cpp |
| file | CISLinearResponseTimeDependentCalculator.h [code] |
| Top class responsible for CIS calculations of excited states. This class calculates the CIS excited states via a direct algorithm to avoid the O(N^5) 4-index transformation. This class works for all the NDDO methods implemented in Sparrow: MNDO, AM1, PM3, RM1, PM6. | |
| file | CISMatrixAOFockBuilder.cpp |
| file | CISMatrixAOFockBuilder.h [code] |
| file | CISMatrixAOFockBuilderFactory.h [code] |
| file | CISPseudoDensityBuilder.cpp |
| file | CISPseudoDensityBuilder.h [code] |
| file | CISSettings.h [code] |
| file | CISSigmaVectorEvaluator.cpp |
| file | CISSigmaVectorEvaluator.h [code] |
| file | CISSpinContaminator.cpp |
| file | CISSpinContaminator.h [code] |