III.G.11.

Comparison of polarizabilities across model chemistries

rms differences between experimental and calculated polarizabilities are shown in the following table. The superscript refers to how many molecules have data. Units are Å³

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	Sadlej_pVTZ
hartree fock	HF	0.824⁴⁶	0.236⁵⁶	0.233⁵⁶	0.226⁵⁵	0.206⁵⁷	0.189⁶¹	0.136⁶¹	0.187⁵⁶	0.169⁶¹	0.189⁴⁸	0.105⁶³	0.352⁶³	0.170⁶³	0.131⁶¹	0.120³⁹	0.079⁵²	0.075⁵⁷	0.137⁵⁸	0.335⁵⁷
density functional	LSDA	0.802⁴⁷	0.259⁴⁷	0.251⁴⁷	0.271⁴⁷	0.254⁴⁷	0.236⁵⁰	0.188⁵⁰	0.233⁴⁷	0.217⁵⁰	0.218⁵⁰			0.222⁵⁰	0.190⁵⁰		0.182⁵⁰		0.239³⁸
	SVWN		0.282⁴²			0.295⁴³		0.216⁴⁷
	BLYP	0.867⁴²								0.199⁶⁰	0.212⁴⁹			0.187⁵⁸			0.096⁵⁹
	B1B95	0.904⁵²	0.223⁵⁶	0.213⁵⁷	0.251⁵⁶	0.235⁵⁵	0.210⁶¹	0.164⁴⁹	0.191⁵⁷	0.179⁶⁰	0.150⁵⁹			0.183⁶²	0.148⁶²		0.070⁶⁰		0.175⁴⁹
	B3LYP	0.848⁴⁴	0.237⁵⁶	0.230⁵⁶	0.256⁵⁶	0.247⁵⁵	0.221⁶¹	0.173⁶⁰	0.216⁵⁶	0.197⁶¹	0.226⁴⁸	0.075⁴⁶	0.369⁶⁴	0.203⁵⁹	0.168⁶⁰		0.150⁵⁶	0.176⁴⁷	0.177⁵⁶	0.182⁵⁷
	B3LYPultrafine					0.271⁴⁵
	B3PW91	0.875⁴²								0.160⁵⁹	0.183⁴⁸						0.051⁵⁸
	mPW1PW91	0.849⁴⁴		0.249⁴⁶	0.223⁵⁶					0.159⁶¹	0.188⁴⁸				0.125⁶²		0.052⁵⁷		0.144⁴⁹
	M06-2X					0.265⁵¹
	PBEPBE	0.874⁴²	0.252⁴⁵	0.245⁴⁶	0.254⁴⁵	0.236⁴⁵	0.218⁴⁸	0.160⁴⁸	0.206⁴⁵	0.163⁶¹	0.192⁴⁸	0.046⁵⁰		0.202⁵⁰	0.167⁵¹		0.062⁴⁶	0.058³⁹	0.188⁴⁴	0.174⁵⁷
	PBEPBEultrafine					0.168⁴³
	HSEh1PBE					0.274⁴³
Moller Plesset perturbation	MP2FC		0.319⁵¹	0.329⁵¹	0.265⁵²		0.235⁵⁴	0.233⁵⁴	0.302⁵¹					0.158⁵⁰	0.136⁴⁰		0.051⁴³		0.144³⁵	0.431⁵⁵
Moller Plesset perturbation	B2PLYP					0.280⁴⁴		0.157⁵⁸

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.