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GaussianBasisSet Class Reference

The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. More...

#include <gaussbas.h>

Inheritance diagram for GaussianBasisSet

[legend]Collaboration diagram for GaussianBasisSet:

Public Methods
	GaussianBasisSet (const Ref< KeyVal > &)
	The KeyVal constructor. More...
	GaussianBasisSet (StateIn &)
virtual	~GaussianBasisSet ()
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...
const char*	name () const
	Return the name of the basis set.
Ref<Molecule>	molecule () const
	Return the Molecule object.
Ref<SCMatrixKit>	matrixkit ()
	Returns the SCMatrixKit that is to be used for AO bases.
Ref<SCMatrixKit>	so_matrixkit ()
	Returns the SCMatrixKit that is to be used for SO bases.
RefSCDimension	basisdim ()
	Returns the SCDimension object for the dimension.
int	ncenter () const
	Return the number of centers.
int	nshell () const
	Return the number of shells.
int	nshell_on_center (int icenter) const
	Return the number of shells on the given center.
int	shell_on_center (int icenter, int shell) const
	Return an overall shell number, given a center and the shell number on that center.
int	shell_to_center (int ishell) const
	Return the center on which the given shell is located.
int	nbasis () const
	Return the number of basis functions.
int	nbasis_on_center (int icenter) const
	Return the number of basis functions on the given center.
int	nprimitive () const
	Return the number of primitive Gaussians.
int	max_nfunction_in_shell () const
	Return the maximum number of functions that any shell has.
int	max_ncartesian_in_shell (int aminc=0) const
	Return the maximum number of Cartesian functions that any shell has. More...
int	max_angular_momentum () const
	Return the highest angular momentum in any shell.
int	max_ncontraction () const
	Return the maximum number of Gaussians in a contraction in any shell.
int	max_am_for_contraction (int con) const
	Return the maximum angular momentum found in the given contraction number for any shell.
int	max_cartesian () const
	Return the maximum number of Cartesian functions in any shell.
int	shell_to_function (int i) const
	Return the number of the first function in the given shell.
int	function_to_shell (int i) const
	Return the shell to which the given function belongs.
const GaussianShell&	operator() (int i) const
	Return a reference to GaussianShell number i.
GaussianShell&	operator() (int i)
	Return a reference to GaussianShell number i.
const GaussianShell&	operator[] (int i) const
	Return a reference to GaussianShell number i.
GaussianShell&	operator[] (int i)
	Return a reference to GaussianShell number i.
const GaussianShell&	shell (int i) const
	Return a reference to GaussianShell number i.
GaussianShell&	shell (int i)
	Return a reference to GaussianShell number i.
const GaussianShell&	operator() (int icenter, int ishell) const
	Return a reference to GaussianShell number ishell on center icenter.
GaussianShell&	operator() (int icenter, int ishell)
	Return a reference to GaussianShell number ishell on center icenter.
const GaussianShell&	shell (int i, int j) const
	Return a reference to GaussianShell number j on center i.
GaussianShell&	shell (int i, int j)
	Return a reference to GaussianShell number j on center i.
double	r (int icenter, int xyz) const
	The location of center icenter. More...
int	values (const SCVector3 &r, ValueData , double basis_values) const
	Compute the values for this basis set at position r. More...
int	grad_values (const SCVector3 &r, ValueData , double g_values, double *basis_values=0) const
	Like values(...), but computes gradients of the basis function values, too. More...
int	hessian_values (const SCVector3 &r, ValueData , double h_values, double g_values=0, double basis_values=0) const
	Like values(...), but computes first and second derivatives of the basis function values, too. More...
int	shell_values (const SCVector3 &r, int sh, ValueData , double basis_values) const
	Compute the values for the given shell functions at position r. More...
int	grad_shell_values (const SCVector3 &r, int sh, ValueData , double g_values, double *basis_values=0) const
	Like values(...), but computes gradients of the shell function values, too. More...
int	hessian_shell_values (const SCVector3 &r, int sh, ValueData , double h_values, double g_values=0, double basis_values=0) const
	Like values(...), but computes first and second derivatives of the shell function values, too. More...
int	equiv (const Ref< GaussianBasisSet > &b)
	Returns true if this and the argument are equivalent.
void	print_brief (std::ostream &=ExEnv::out()) const
	Print a brief description of the basis set.
void	print (std::ostream &=ExEnv::out()) const
	Print a detailed description of the basis set.
Protected Methods
	GaussianBasisSet (const GaussianBasisSet &)
virtual void	set_matrixkit (const Ref< SCMatrixKit > &)

Detailed Description

The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.

Following is a table with available basis sets listing the supported elements for each basis and the number of basis functions for H, , first row, , and second row, , atoms. Basis sets with non-alpha-numerical characters in their name must be given in quotes.

Basis Set Elements

STO-2G H-Ca 1 5 9

STO-3G H-Kr 1 5 9

STO-3G* H-Ar 1 5 14

STO-6G H-Be, C-Kr 1 5 9

MINI (Huzinaga) H-Ca 1 5 9

MINI (Scaled) H-Ca 1 5 9

MIDI (Huzinaga) H-Na 2 9

DZ (Dunning) H, Li, B-Ne, Al-Cl 2 10 18

DZP (Dunning) H, Li, B-Ne, Al-Cl 5 16 24

DZP + Diffuse (Dunning) H, B-Ne 6 19

3-21G H-Kr 2 9 13

3-21G* H-Ar 2 9 19

3-21++G H-Ar 3 13 17

3-21++G* H-Ar 3 13 23

4-31G H-Ne, P-Cl 2 9 13

4-31G* H-Ne, P-Cl 2 15 19

4-31G** H-Ne, P-Cl 5 15 19

6-31G H-Ar 2 9 13

6-31G* H-Ar 2 15 19

6-31G** H-Ar 5 15 19

6-31+G* H-Ar 2 19 23

6-31++G H-Ar 3 13 17

6-31++G* H-Ar 3 19 23

6-31++G** H-Ar 6 19 23

6-311G H-Ar, Ga-Kr 3 13 21

6-311G* H-Ar, Ga-Kr 3 18 26

6-311G** H-Ar, Ga-Kr 6 18 26

6-311G(2df,2pd) H-Ne 14 30

6-311++G** H-Ne 7 23

6-311++G(2d,2p) H-Ne 10 29

6-311++G(3df,3pd) H-Ar 19 42 50

cc-pVDZ H, He, B-Ne, Al-Ar, Ga-Kr 5 14 18

cc-pVTZ H, He, B-Ne, Al-Ar, Ga-Se 14 30 34

cc-pVQZ H, He, B-Ne, Al-Ar 30 55 59

cc-pV5Z H-Ne, Al-Ar 55 91 95

aug-cc-pVDZ H, He, B-Ne, Al-Ar 9 23 27

aug-cc-pVTZ H, He, B-Ne, Al-Ar 23 46 50

aug-cc-pVQZ H, He, B-Ne, Al-Ar 46 80 84

aug-cc-pV5Z H, He, B-Ne, Al-Ar 80 127 131

cc-pCVDZ B-Ne 18

cc-pCVTZ B-Ne 43

cc-pCVQZ B-Ne 84

cc-pCV5Z B-Ne 145

aug-cc-pCVDZ B-F 27

aug-cc-pCVTZ B-Ne 59

aug-cc-pCVQZ B-Ne 109

aug-cc-pCV5Z B-F 181

NASA Ames ANO H, B-Ne, Al, P, Ti, Fe, Ni 30 55 59

Constructor & Destructor Documentation

GaussianBasisSet::GaussianBasisSet ( const Ref< KeyVal > & )

The KeyVal constructor.

molecule
The gives a Molecule object. The is no default.

puream
If this boolean parameter is true then 5D, 7F, etc. will be used. Otherwise all cartesian functions will be used. The default depends on the particular basis set.

name
This is a string giving the name of the basis set. The above table of basis sets gives some of the recognized basis set names. It may be necessary to put the name in double quotes. There is no default.

basis
This is a vector of basis set names that can give a different basis set to each atom in the molecule. If the element vector is given, then it gives different basis sets to different elements. The default is to give every atom the basis set specified in name.

element
This is a vector of elements. If it is given then it must have the same number of entries as the basis vector.

basisdir
A string giving a directory where basis set data files are to be sought. See the text below for a complete description of what directors are consulted.

basisfiles
Each keyword in this vector of files is appended to the directory specified with basisdir and basis set data is read from them.

matrixkit
Specifies a SCMatrixKit object. It is usually not necessary to give this keyword, as the default action should get the correct SCMatrixKit.

Several files in various directories are checked for basis set data. First, basis sets can be given by the user in the basis section at the top level of the main input file. Next, if a path is given with the basisdir keyword, then all of the files given with the basisfiles keyword are read in after appending their names to the value of basisdir. Basis sets can be given in these files in the basis section at the top level as well. If the named basis set still cannot be found, then GaussianBasisSet will try convert the basis set name to a file name and check first in the directory given by basisdir. Next it checks for the environment variable SCLIBDIR. If it is set it will look for the basis file in $SCLIBDIR/basis. Otherwise it will look in the source code distribution in the directory SC/lib/basis. If the executable has changed machines or the source code has be moved, then it may be necessary to copy the library files to your machine and set the SCLIBDIR environmental variable.
The basis set itself is also given in the ParsedKeyVal format. It is a vector of shells with the keyword :basis: followed by the lowercase atomic name followed by : followed by the basis set name (which may need to be placed inside double quotes). Each shell reads the following keywords:

type
This is a vector that describes each component of this shell. For each element the following two keywords are read:

am
The angular momentum of the component. This can be given as the letter designation, s, p, d, etc. There is no default.

puream
If this boolean parameter is true then 5D, 7F, etc. shells are used. The default is false. This parameter can be overridden in the GaussianBasisSet specification.

exp
This is a vector giving the exponents of the primitive Gaussian functions.

coef
This is a matrix giving the coeffients of the primitive Gaussian functions. The first index gives the component number of the shell and the second gives the primitive number.

An example might be easier to understand. This is a basis set specificition for STO-2G carbon:

basis: ( carbon: "STO-2G": [ (type: [(am = s)] { exp coef:0 } = { 27.38503303 0.43012850 4.87452205 0.67891353 }) (type: [(am = p) (am = s)] { exp coef:1 coef:0 } = { 1.13674819 0.04947177 0.51154071 0.28830936 0.96378241 0.61281990 }) ] )

Member Function Documentation

int GaussianBasisSet::grad_shell_values ( const SCVector3 & r,

int sh,

ValueData *,

double * g_values,

double * basis_values = 0 ) const

Like values(...), but computes gradients of the shell function values, too.
See the other grad_values(...) members for more information.

int GaussianBasisSet::grad_values ( const SCVector3 & r,

ValueData *,

double * g_values,

double * basis_values = 0 ) const

Like values(...), but computes gradients of the basis function values, too.
The g_values argument must be vector of length 3*nbasis. The data will be written in the order bf1_x, bf1_y, bf1_z, ...

int GaussianBasisSet::hessian_shell_values ( const SCVector3 & r,

int sh,

ValueData *,

double * h_values,

double * g_values = 0,

double * basis_values = 0 ) const

Like values(...), but computes first and second derivatives of the shell function values, too.
See the other hessian_values(...) members for more information.

int GaussianBasisSet::hessian_values ( const SCVector3 & r,

ValueData *,

double * h_values,

double * g_values = 0,

double * basis_values = 0 ) const

Like values(...), but computes first and second derivatives of the basis function values, too.
h_values must be vector of length 6*nbasis. The data will be written in the order bf1_xx, bf1_yx, bf1_yy, bf1_zx, bf1_zy, bf1_zz, ...

int GaussianBasisSet::max_ncartesian_in_shell ( int aminc = 0 ) const

Return the maximum number of Cartesian functions that any shell has.
The optional argument is an angular momentum increment.

double GaussianBasisSet::r ( int icenter,

int xyz ) const

The location of center icenter.
The xyz argument is 0 for x, 1 for y, and 2 for z.

void GaussianBasisSet::save_data_state ( StateOut & s ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from SavableState.

int GaussianBasisSet::shell_values ( const SCVector3 & r,

int sh,

ValueData *,

double * basis_values ) const

Compute the values for the given shell functions at position r.
See the other values(...) members for more information.

int GaussianBasisSet::values ( const SCVector3 & r,

ValueData *,

double * basis_values ) const

Compute the values for this basis set at position r.
The basis_values argument must be vector of length nbasis.

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

gaussbas.h

Generated at Thu Oct 4 18:09:08 2001 for MPQC 2.0.0 using the documentation package Doxygen 1.2.5.

Basis Set	Elements
`STO-2G`	H-Ca	1	5	9
`STO-3G`	H-Kr	1	5	9
`STO-3G*`	H-Ar	1	5	14
`STO-6G`	H-Be, C-Kr	1	5	9
`MINI (Huzinaga)`	H-Ca	1	5	9
`MINI (Scaled)`	H-Ca	1	5	9
`MIDI (Huzinaga)`	H-Na	2	9
`DZ (Dunning)`	H, Li, B-Ne, Al-Cl	2	10	18
`DZP (Dunning)`	H, Li, B-Ne, Al-Cl	5	16	24
`DZP + Diffuse (Dunning)`	H, B-Ne	6	19
`3-21G`	H-Kr	2	9	13
`3-21G*`	H-Ar	2	9	19
`3-21++G`	H-Ar	3	13	17
`3-21++G*`	H-Ar	3	13	23
`4-31G`	H-Ne, P-Cl	2	9	13
`4-31G*`	H-Ne, P-Cl	2	15	19
`4-31G**`	H-Ne, P-Cl	5	15	19
`6-31G`	H-Ar	2	9	13
`6-31G*`	H-Ar	2	15	19
`6-31G**`	H-Ar	5	15	19
`6-31+G*`	H-Ar	2	19	23
`6-31++G`	H-Ar	3	13	17
`6-31++G*`	H-Ar	3	19	23
`6-31++G**`	H-Ar	6	19	23
`6-311G`	H-Ar, Ga-Kr	3	13	21
`6-311G*`	H-Ar, Ga-Kr	3	18	26
`6-311G**`	H-Ar, Ga-Kr	6	18	26
`6-311G(2df,2pd)`	H-Ne	14	30
`6-311++G**`	H-Ne	7	23
`6-311++G(2d,2p)`	H-Ne	10	29
`6-311++G(3df,3pd)`	H-Ar	19	42	50
`cc-pVDZ`	H, He, B-Ne, Al-Ar, Ga-Kr	5	14	18
`cc-pVTZ`	H, He, B-Ne, Al-Ar, Ga-Se	14	30	34
`cc-pVQZ`	H, He, B-Ne, Al-Ar	30	55	59
`cc-pV5Z`	H-Ne, Al-Ar	55	91	95
`aug-cc-pVDZ`	H, He, B-Ne, Al-Ar	9	23	27
`aug-cc-pVTZ`	H, He, B-Ne, Al-Ar	23	46	50
`aug-cc-pVQZ`	H, He, B-Ne, Al-Ar	46	80	84
`aug-cc-pV5Z`	H, He, B-Ne, Al-Ar	80	127	131
`cc-pCVDZ`	B-Ne		18
`cc-pCVTZ`	B-Ne		43
`cc-pCVQZ`	B-Ne		84
`cc-pCV5Z`	B-Ne		145
`aug-cc-pCVDZ`	B-F		27
`aug-cc-pCVTZ`	B-Ne		59
`aug-cc-pCVQZ`	B-Ne		109
`aug-cc-pCV5Z`	B-F		181
`NASA Ames ANO`	H, B-Ne, Al, P, Ti, Fe, Ni	30	55	59

GaussianBasisSet Class Reference

Public Methods

Protected Methods

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation