DDsC dispersion correction - Revision history

Ftran at 14:50, 6 March 2025

2025-03-06T14:50:58Z

← Older revision		Revision as of 14:50, 6 March 2025
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	where <math>Z_i</math> and <math>N_i^D</math> are the nuclear charge and Hirshfeld dominant population of atom <math>i</math>, respectively.		where <math>Z_i</math> and <math>N_i^D</math> are the nuclear charge and Hirshfeld dominant population of atom <math>i</math>, respectively.
	The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})n({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.		The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})n({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.

			The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.

			== Usage ==

	The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and revPBE ({{TAG\|GGA}}=''RE''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):		The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and revPBE ({{TAG\|GGA}}=''RE''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):
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	*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>		*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>
	*{{TAG\|VDW_SR}}=1.32 : scaling factor <math>{b}_{0}</math>		*{{TAG\|VDW_SR}}=1.32 : scaling factor <math>{b}_{0}</math>

	~~The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.~~

	{{NB\|mind\|		{{NB\|mind\|

Ftran at 10:24, 28 February 2025

2025-02-28T10:24:51Z

← Older revision		Revision as of 10:24, 28 February 2025
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	----		----
	[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory]]		[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory]][[Category:Howto]]

Ftran at 14:55, 12 October 2023

2023-10-12T14:55:48Z

← Older revision		Revision as of 14:55, 12 October 2023
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	The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.		The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.

	{{NB\|mind\|The dDsC method has been implemented into VASP by Stephan N. Steinmann.}}		{{NB\|mind\|
	~~{{NB\|mind\|~~This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.}}		*The dDsC method has been implemented into VASP by Stephan N. Steinmann.
	~~{{NB\|mind\|~~The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.}}		*This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.
	~~{{NB\|mind\|~~It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').}}		*The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.
	~~{{NB\|mind\|~~The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}		*It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').
			*The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}

	== Related tags and articles ==		== Related tags and articles ==

Ftran at 12:40, 16 February 2023

2023-02-16T12:40:59Z

← Older revision		Revision as of 12:40, 16 February 2023
Line 30:		Line 30:

	where <math>Z_i</math> and <math>N_i^D</math> are the nuclear charge and Hirshfeld dominant population of atom <math>i</math>, respectively.		where <math>Z_i</math> and <math>N_i^D</math> are the nuclear charge and Hirshfeld dominant population of atom <math>i</math>, respectively.
	The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})~~\rho~~({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.		The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})n({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.

	The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and revPBE ({{TAG\|GGA}}=''RE''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):		The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and revPBE ({{TAG\|GGA}}=''RE''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):

Ftran at 15:19, 2 February 2023

2023-02-02T15:19:54Z

← Older revision		Revision as of 15:19, 2 February 2023
Line 32:		Line 32:
	The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.		The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.

	The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and ~~RPBE~~ ({{TAG\|GGA}}=''RP''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):		The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and revPBE ({{TAG\|GGA}}=''RE''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):
	*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions
	*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>		*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>

Ftran at 19:47, 1 February 2023

2023-02-01T19:47:59Z

← Older revision		Revision as of 19:47, 1 February 2023
Line 49:		Line 49:
	{{TAG\|VDW_S6}},		{{TAG\|VDW_S6}},
	{{TAG\|VDW_SR}},		{{TAG\|VDW_SR}},
	{{TAG\|IVDW~~}},~~		{{TAG\|IVDW}}
	~~{{TAG\|IALGO~~}}

	== References ==		== References ==

Ftran at 19:47, 1 February 2023

2023-02-01T19:47:25Z

← Older revision		Revision as of 19:47, 1 February 2023
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	{{TAG\|VDW_SR}},		{{TAG\|VDW_SR}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|IALGO~~}},~~		{{TAG\|IALGO}}
	~~{{TAG\|DFT-D2}},~~
	~~{{TAG\|DFT-D3}},~~
	~~{{TAG\|Tkatchenko-Scheffler method}},~~
	~~{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},~~
	~~{{TAG\|Many-body dispersion energy~~}}

	== References ==		== References ==

Ftran at 16:28, 20 July 2022

2022-07-20T16:28:31Z

← Older revision		Revision as of 16:28, 20 July 2022
Line 45:		Line 45:
	{{NB\|mind\|The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}		{{NB\|mind\|The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|VDW_RADIUS}},		{{TAG\|VDW_RADIUS}},
	{{TAG\|VDW_S6}},		{{TAG\|VDW_S6}},

Ftran at 09:38, 20 July 2022

2022-07-20T09:38:23Z

← Older revision		Revision as of 09:38, 20 July 2022
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	== Related Tags and Sections ==		== Related Tags and Sections ==
			{{TAG\|VDW_RADIUS}},
			{{TAG\|VDW_S6}},
			{{TAG\|VDW_SR}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|IALGO}},		{{TAG\|IALGO}},
Line 53:		Line 56:
	{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},		{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},
	{{TAG\|Many-body dispersion energy}}		{{TAG\|Many-body dispersion energy}}

	~~{{sc\|DDsC dispersion correction\|Examples\|Examples that use this tag}}~~

	== References ==		== References ==

Ftran at 09:37, 20 July 2022

2022-07-20T09:37:15Z

← Older revision		Revision as of 09:37, 20 July 2022
Line 32:		Line 32:
	The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.		The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.

	The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and RPBE ({{TAG\|GGA}}=''RP''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):		The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and RPBE ({{TAG\|GGA}}=''RP''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):
	*{{TAG\|VDW_RADIUS}}=50.0 cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions
	*{{TAG\|VDW_S6}}=13.96 scaling factor <math>{a}_{0}</math>		*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>
	*{{TAG\|VDW_SR}}=1.32 scaling factor <math>{b}_{0}</math>		*{{TAG\|VDW_SR}}=1.32 : scaling factor <math>{b}_{0}</math>

	The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.		The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.

	~~== IMPORTANT NOTES ==~~		{{NB\|mind\|The dDsC method has been implemented into VASP by Stephan N. Steinmann.}}
			{{NB\|mind\|This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.}}
	*The dDsC method has been implemented into VASP by Stephan N. Steinmann.		{{NB\|mind\|The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.}}
	*This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later		{{NB\|mind\|It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').}}
	*The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.		{{NB\|mind\|The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}
	*It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used ~~in the DFT-~~dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}=''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}=''Low'').
	*The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.

	== Related Tags and Sections ==		== Related Tags and Sections ==

← Older revision		Revision as of 14:55, 12 October 2023
Line 39:		Line 39:
	The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.		The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.

	{{NB\|mind\|The dDsC method has been implemented into VASP by Stephan N. Steinmann.}}		{{NB\|mind\|
	~~{{NB\|mind\|~~This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.}}		*The dDsC method has been implemented into VASP by Stephan N. Steinmann.
	~~{{NB\|mind\|~~The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.}}		*This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.
	~~{{NB\|mind\|~~It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').}}		*The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.
	~~{{NB\|mind\|~~The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}		*It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').
			*The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}

	== Related tags and articles ==		== Related tags and articles ==

← Older revision		Revision as of 19:47, 1 February 2023
Line 49:		Line 49:
	{{TAG\|VDW_S6}},		{{TAG\|VDW_S6}},
	{{TAG\|VDW_SR}},		{{TAG\|VDW_SR}},
	{{TAG\|IVDW~~}},~~		{{TAG\|IVDW}}
	~~{{TAG\|IALGO~~}}

	== References ==		== References ==

← Older revision		Revision as of 19:47, 1 February 2023
Line 50:		Line 50:
	{{TAG\|VDW_SR}},		{{TAG\|VDW_SR}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|IALGO~~}},~~		{{TAG\|IALGO}}
	~~{{TAG\|DFT-D2}},~~
	~~{{TAG\|DFT-D3}},~~
	~~{{TAG\|Tkatchenko-Scheffler method}},~~
	~~{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},~~
	~~{{TAG\|Many-body dispersion energy~~}}

	== References ==		== References ==

← Older revision		Revision as of 09:38, 20 July 2022
Line 46:		Line 46:

	== Related Tags and Sections ==		== Related Tags and Sections ==
			{{TAG\|VDW_RADIUS}},
			{{TAG\|VDW_S6}},
			{{TAG\|VDW_SR}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|IALGO}},		{{TAG\|IALGO}},
Line 53:		Line 56:
	{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},		{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},
	{{TAG\|Many-body dispersion energy}}		{{TAG\|Many-body dispersion energy}}

	~~{{sc\|DDsC dispersion correction\|Examples\|Examples that use this tag}}~~

	== References ==		== References ==

← Older revision		Revision as of 09:37, 20 July 2022
Line 32:		Line 32:
	The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.		The term <math>2q_{ij} = q_{ij} + q_{ji}</math> is a covalent bond index based on the overlap of conventional Hirshfeld populations <math>q_{ij}=\int w_i({\mathbf{r}})w_j({\mathbf{r}})\rho({\mathbf{r}})d{\mathbf{r}}</math>, and the fractional term in the parentheses is a distance-dependent ionic bond index.

	The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and RPBE ({{TAG\|GGA}}=''RP''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):		The dDsC correction is invoked by setting {{TAG\|IVDW}}=4. The default values for damping function parameters are available for the functionals PBE ({{TAG\|GGA}}=''PE''}) and RPBE ({{TAG\|GGA}}=''RP''). If another functional is used, the user has to define these parameters via corresponding tags in the {{TAG\|INCAR}} file (parameters for common DFT functionals can be found in reference {{cite\|steinmann:jctc:11}}. The following parameters can be optionally defined in the {{TAG\|INCAR}} file (the given values are the default ones):
	*{{TAG\|VDW_RADIUS}}=50.0 cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions
	*{{TAG\|VDW_S6}}=13.96 scaling factor <math>{a}_{0}</math>		*{{TAG\|VDW_S6}}=13.96 : scaling factor <math>{a}_{0}</math>
	*{{TAG\|VDW_SR}}=1.32 scaling factor <math>{b}_{0}</math>		*{{TAG\|VDW_SR}}=1.32 : scaling factor <math>{b}_{0}</math>

	The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.		The Performance of PBE-dDsC in the description of the adsorption of hydrocarbons on Pt(111) has been examined in reference {{cite\|gautier:pccp:15}}.

	~~== IMPORTANT NOTES ==~~		{{NB\|mind\|The dDsC method has been implemented into VASP by Stephan N. Steinmann.}}
			{{NB\|mind\|This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later.}}
	*The dDsC method has been implemented into VASP by Stephan N. Steinmann.		{{NB\|mind\|The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.}}
	*This method requires the use of {{TAG\|POTCAR}} files from the PAW dataset version 52 or later		{{NB\|mind\|It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used when using dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}{{=}}''Low'').}}
	*The input reference polarizabilities for non-interacting atoms are available only for elements of the first six rows of periodic table except of the lanthanides.		{{NB\|mind\|The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.}}
	*It is essential that a sufficiently dense FFT grid (controlled via {{TAG\|NGXF}}, {{TAG\|NGYF}} and {{TAG\|NGZF}}) is used ~~in the DFT-~~dDsC, especially for accurate gradients. We strongly recommend to use {{TAG\|PREC}}=''Accurate'' for this type of calculations (in any case, avoid using {{TAG\|PREC}}=''Low'').
	*The charge-density dependence of gradients is neglected. This approximation has been thoroughly investigated and validated in reference {{cite\|bremond:jcp:14}}.

	== Related Tags and Sections ==		== Related Tags and Sections ==