14.6 Contracted set definitions

a) C,first.last,c1,c2,$\ldots$cn;cn+1,$\ldots$;

General specification of a contracted function. first.last defines the range of primitives to be contracted. c1, c2$\ldots$ are the 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) $n$C,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) $n$C,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.