Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::ACISTestCalculation Class Reference
Inheritance diagram for Scine::Sparrow::ACISTestCalculation:
Inheritance graph
Collaboration diagram for Scine::Sparrow::ACISTestCalculation:
Collaboration graph

Public Attributes

std::shared_ptr< Core::Calculator > calculator
 
std::shared_ptr< Core::Calculator > calculatorH
 
std::shared_ptr< Core::Calculator > calculatorHF
 
std::shared_ptr< Core::Calculator > calculatorCH3
 
std::shared_ptr< Core::Calculator > calculatorPor
 
std::shared_ptr< Core::Calculator > calculatorOxa
 
std::shared_ptr< Core::Calculator > methodWrapper_
 
std::shared_ptr
< Core::CalculatorWithReference > 		polymorphicCIS
 
std::shared_ptr
< Core::CalculatorWithReference > 		interfaceCIS
 
CISLinearResponseTimeDependentCalculator CISCalculator
 

Protected Member Functions

void SetUp () final
 

Detailed Description

Reference values for this test are calculated with the CIS module of the ORCA 4.1.0 software. Example input file:

!PM3 RHF PRINTMOS cis NRoots 20 triplets true end

*xyz 0 1 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.212200 H 0.937197 0.000000 -0.584262 H -0.937197 0.000000 -0.584262

The documentation for this class was generated from the following file: