MOLPRO

11 BASIS INPUT 77
11.9 Contracted set definitions
a) C,first.last,c1,c2,...cn;cn+1,...;
General specification of a contracted function. first.last defines the range of primitives to be
contracted. The order corresponds to the primitives as specified on the previous input card. c1,
c2... are the last − f irst + 1 contraction coefficients. Continuation onto a subsequent card is
permitted as shown.
b) C;
Use default contractions from the library. This applies to both the number of contracted primitives
and also to the number of different contraction sets.
c) nC,first.last;
n contracted functions taken from library. first.last defines the range of primitives to be contracted.
If n is omitted and first.last is specified, n = 1. If first.last is omitted, the library default
values are used. If both n and first.last are omitted, default values for both are used.
d) nC,first.last,record.file,orb.sym;
n contracted functions taken from orbitals orb, orb+1,..,orb+n−1 of symmetry sym on molpro
file record.file. The first nonzero coefficient in the specified orbital corresponds to the first
associated basis function. first.last specifies the range of primitives to be contracted. If first.last
is omitted, all coefficients from the specified orbitals are used.
Example
2C,1.12,2100.2,1.1
generates two contractions, using the first 12 coefficients from
orbitals 1.1 and 2.1. The orbitals are read from record 2100.2.
11.10 Examples
This shows the use of default basis sets for H 2 O:
***,H2O
basis=VQZ(f/p)
R=0.95 ANG,THETA=104 DEGREE
geometry={O;H1,O,R;H2,O,R,H1,THETA}
hf
!do closed-shell SCF
http://www.molpro.net/info/current/examples/h2o_vqz_fp.com
This is equivalent to the explicit input form
***,H2O
R=0.95 ANG,THETA=104 DEGREE
geometry={O;H1,O,R;H2,O,R,H1,THETA}
basis={spdf,o,vqz;c;sp,h,vqz,c;}
hf
!do closed-shell SCF
http:
//www.molpro.net/info/current/examples/h2o_vqz_fp_explicit.com
This is an example for using multiple basis sets for density fitting and resolution of the identity