MOLPRO

11 BASIS INPUT 72
• The Binning/Curtiss sets for Ga–Kr (BINNING-SV, BINNING-SVP, BINNING-VTZ
and BINNING-VTZP)
• Most of the Pople basis sets, using their standard names (e.g., 6-31G*, 6-311++G(D,P),
etc.). Note that specially in this case, the mechanism described below using parenthesized
modifiers to restrict the basis set is disabled to allow the full range of standard basis sets
to be specified.
In addition, many density fitting and resolution of the identity (RI) basis sets are available. For
the correlation consistent basis sets of Dunning, the appropriate VXZ/JKFIT, VXZ/MP2FIT,
AVXZ/MP2FIT sets of Weigend are chosen automatically in density fitted calculations (augmented
versions AVXZ/JKFIT for Fock-matrix fitting are also available, but not used by default).
For the def2 family of orbital basis sets, the appropriate auxiliary sets (e.g., TZVPP/JFIT,
TZVPP/JKFIT, TZVPP/MP2FIT) are used. In principle these JKFIT sets are universal and also
applicable in combination with the AVXZ basis sets. Initial results indicate that they also work
well with the cc-pVXZ-PP and aug-cc-pVXZ-PP series of basis sets.
For explicitly correlated F12 calculations that use the cc-pVXZ-F12 orbital basis sets, the corresponding
VXZ-F12/OPTRI basis sets are used by default to construct the complementary
auxiliary orbital basis (CABS). For other orbital basis sets, appropriate JKFIT sets are utilized
by default.
Example:
BASIS=VTZ
generates valence triple zeta basis set for all atoms. Thus, the input
***,h2o cc-pVTZ basis !A title
r=1.85,theta=104
!set geometry parameters
geometry={O;
!z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
basis=VTZ
!use VTZ basis
hf
!closed-shell scf
http://www.molpro.net/info/current/examples/h2o_scf_vtz.com
performs a Hartree-Fock calculation for H 2 O using the cc-pVTZ basis set.
Default basis sets can be defined anywhere in the input before the energy calculation to which
it should apply using a single BASIS card as shown above. The default basis set applies to all
types of atoms but can be superceded by different basis sets for specific atoms as explained in
the next section. Some restrictions concerning the maximum angular momentum functions to
be used, or the number of contracted functions are possible as follows:
The maximum angular momentum in the basis set can be reduced using syntax such as
BASIS,VQZ(D)
which would omit the f and g functions that would normally be present in the VQZ basis set.
BASIS,VQZ(D/P)
would specify additionally a maximum angular momentum of 1 on hydrogen, i.e. would omit d
orbitals on hydrogen.
For generally contracted basis sets, an extended syntax can be used to explicitly give the number
of contracted functions of each angular momentum. For example,