haqchem.h File Reference

#include "gaufile.h"
#include "haatombasis.h"
#include "halocorb.h"
#include "haatgroup.h"
#include "command.h"
#include "hacompmod.h"

Go to the source code of this file.

Classes
class	HaQCMod
	Class to perform quantum chemical calculations on the molecule. More...
Typedefs
typedef vector< HaAtomBasis >	AtBasisType
typedef vector< HaLocOrb >	LocOrbType
Enumerations
enum	WaveFunType { HARTREE_FOCK, NDO, MP2, DFT_BLYP3 }
Variables
const int	INT_ENGINE_GAUSS = 0
const int	INT_ENGINE_IPACK = 1
bool	qc_db_init_flag
HaPseudoPotDB	pseudo_db
HaAtBasDB	bas_db
HaAtomOrbDB	ao_db

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Detailed Description

Basic Classes to perform Quantum Chemical Calculations in HARLEM.

Author:

Igor Kurnikov

Date:

1998-2002

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