CamCASP/BasisSets - Revision history

import>Am592: /* EMSL Library */

2011-12-08T16:55:13Z

EMSL Library

← Older revision		Revision as of 16:55, 8 December 2011
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	=EMSL Library=		=EMSL Library=
	Most basis sets are on the [https://bse.pnl.gov/bse/portal EMSL Basis Library]. There is a problem with the DALTON format. DALTON is very picky about spaces. ~~More~~ on ~~this~~ ~~soon~~.		Most basis sets are on the [https://bse.pnl.gov/bse/portal EMSL Basis Library]. There is a problem with the DALTON format. DALTON is very picky about spaces. To get the EMSL versions of the DALTON basis sets right process them with the '''emsl2dalton''' converter included in the '''$CAMCASP/utilities/emsl2dalton''' directory.

	=Accuracy=		=Accuracy=

import>Am592 at 13:08, 16 February 2011

2011-02-16T13:08:06Z

← Older revision		Revision as of 13:08, 16 February 2011
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	[[ CamCASP ]] => Basis Sets		[[ CamCASP ]] => Basis Sets

			=EMSL Library=
			Most basis sets are on the [https://bse.pnl.gov/bse/portal EMSL Basis Library]. There is a problem with the DALTON format. DALTON is very picky about spaces. More on this soon.

	=Accuracy=		=Accuracy=

import>Am592: /* Fifth Row Atoms */

2011-02-16T13:06:02Z

Fifth Row Atoms

← Older revision		Revision as of 13:06, 16 February 2011
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	=Issues=		=Issues=
	==Fifth Row Atoms==		==Fifth Row Atoms==
			It isn't clear which basis sets should be used for these atoms. They are heavy atoms and we face two difficulties:
			# Too many electrons
			# Relativistic effects are important
			Both can be resolved using effective core potentials (pseudo potentials), but it still isn't clear to me how CamCASP needs to be changed to handle such potentials.

			For the present, perhaps we should allow such calculations using all electrons. From the [https://bse.pnl.gov/bse/portal EMSL Basis Library] the following basis sets seem appropriate:
			* Main Bases
			** def2-SVPD : Split-Valence basis set + Polarization + Diffuse basis functions
			** def2-TZVPD : Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
			** def2-TZVPPD : Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
			** Sadlej VTZ2P Valence Triple zeta + Polarization on All Atoms
			* Auxiliary Bases
			** cc-pVXZ-PP-RI, X = D,T,Q,5 : auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals.(RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...) From Christof Hattig. But these look like they have been tailored for the equivalent ECP basis sets.
			** aug-cc-pVTZ-PP-RI Diffuse : Diffuse functions for above. Same restriction as above.
			** Turbomole basis sets - don't seem to be many of these.

			Well, it isn't clear to me which of these bases can be used. I could try the Sadlej/aug-cc-pVTZ-PP-RI combination and see what we get. But this is far from ideal.

import>Am592 at 12:50, 16 February 2011

2011-02-16T12:50:55Z

← Older revision		Revision as of 12:50, 16 February 2011
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	[[ CamCASP ]] => Basis Sets		[[ CamCASP ]] => Basis Sets

			=Accuracy=
			==Auxiliary basis sets==

			=Issues=
			==Fifth Row Atoms==

import>Am592 at 12:49, 16 February 2011

2011-02-16T12:49:27Z

New page

[[ CamCASP ]] => Basis Sets