MOLPRO

11 BASIS INPUT 71
A more convenient way of browsing the basis library is through a web-based interface. The PHP
script basis.php presents a graphical and forms based interface for performing searches. It
may be installed locally, but is also normally available at
http://www.molpro.net/info/current/basis.php.
11.4 Default basis sets
If a basis is not specified at all for any unique atom group, then the program assumes a global
default. Presently, this default is VDZ, but may be overridden using
BASIS,basis
or
BASIS=basis
basis is looked up in the file lib/defbas, which generates an appropriate request for a complete
contracted set, together in some cases with an ECP, from the library. This mapping includes
the following commonly-used basis sets:
• All of the Dunning correlation consistent basis sets, through the use of either the standard
name of the basis set (cc-pVXZ, aug-cc-pVXZ) or an abbreviation (VXZ, AVXZ). For
Al-Ar the tight-d augmented sets are obtained through the standard name cc-pV(X+d)Z,
aug-cc-pV(X+d)Z or VXZ+d, AVXZ+d. Sets X=D,T,Q,5 are available for H-Kr with
X=6 available for B-Ne and Al-Ar.
• The correlation consistent basis sets for core correlation, cc-pCVXZ, aug-cc-pCVXZ
or CVXZ, ACVXZ (X=D,T,Q,5), and the newer ”weighted sets” cc-pwCVXZ, aug-cc-pwCVXZ
or WCVXZ, AWCVXZ (X=D,T,Q,5). These are available for Li-Kr (CVXZ do not include
Sc-Zn).
• Douglas-Kroll-Hess relativistic versions of the correlation consistent basis sets are available
through use of the standard or abbreviated names with extension -DK, e.g., cc-pVXZ-DK
or VXZ-DK. X=D-5 are available for H-Kr, while X=T are available for Y-Cd and Hf-Hg.
Sets contracted for 3rd-order DKH are available for Hf-Hg with extension -DK3.
• The F12 basis sets of Peterson et al. for explicitly correlated calculations, cc-pVXZ-F12,
cc-pCVXZ-F12 or VXZ-F12, CVXZ-F12 with X=D,T,Q. These are available for H-
Ar.
• The Turbomole def2 family of basis sets, SV(P), SVP, TZVP, TZVPP, QZVP, and QZVPP.
These are available for the entire periodic table except for the f-block elements.
• The older segmented Dunning/Hay double-zeta sets for the first row (DZ and DZP).
• The Roos ANO basis sets for H-Ar (ROOS).
• The Stuttgart ECPs and associated basis sets (e.g., ECP10MDF), as well as the ECP-based
correlation consistent basis sets of Peterson and co-workers, cc-pVXZ-PP, aug-cc-pVXZ-PP,
cc-pwCVXZ-PP, aug-cc-pwCVXZ-PP or VXZ-PP, AVXZ-PP, WCVXZ-PP, AWCVXZ-PP.
The latter are available for Cu-Kr, Y-Xe, and Hf-Rn (core correlation sets currently only
for transition metals).
• The Hay ECPs and corresponding basis sets (ECP1 and ECP2).
• Other members of the Karslruhe basis sets (SV, TZV, and, for some elements, TZVPPP).