HaAtBasDB Class Reference

< Class to define database of quantum chemical gaussian basis sets in HARLEM More...

#include <haatbasdb.h>

List of all members.

Public Member Functions
bool	Init ()
bool	AddAtomBasis (const HaAtomBasis &atbas)
HaAtomBasis *	Extract (const HaString &BName, const HaString &Atomlbl)
bool	Init321G ()
	Initialize 3-21G basis set entry.
bool	Init321PPG ()
	Initialize 3-21++G basis set entry.
bool	InitHay1_dz ()
bool	InitHay1_dzPP ()
bool	SetFromDaltonFile (const HaString BName, const HaString &Atomlbl)
Protected Attributes
map< HaAtomBasisRef, HaAtomBasis, less< HaAtomBasisRef > >	bas_map

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Detailed Description

< Class to define database of quantum chemical gaussian basis sets in HARLEM

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Member Function Documentation

bool HaAtBasDB::InitHay1_dz (   )

Initialize 3-21G for Light Atoms and Hay-Wadt dz basis for Heavy Atoms < with Pseudo-Potential

bool HaAtBasDB::InitHay1_dzPP (   )

Initialize 3-21++G for Light Atoms and Hay-Wadt dz basis for Heavy Atoms < with Pseudo-Potential

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

• haatbasdb.h
• haatbasdb.cpp

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