MOLPRO

33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY 245
32.5 Printing options
PRINT,code,value;
Print options. Generally, the value determines how much intermediate information is printed.
value=-1 means no print (default for all codes). if value is omitted, it is taken as zero, which
is usually appropriate. Specification of higher values will generate more output. The following
codes are allowed:
ORBITAL
INTEGRAL
TIMING
DIAGONAL
HAMILTONIAN
Print molecular orbitals
Print integrals
Print extra timing information
Print diagonal elements of Hamiltonian
Print much intermediate information
32.6 Interface to other programs
DUMP;
causes the FCI diagonalization to be bypassed, with input information and transformed integrals
being written to a formatted file FCIDUMP. The format is as described in Comp. Phys.
Commun. 54 (1989) 75.
33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBA-
TION THEORY
33.1 Introduction
The SAPT (symmetry-adapted intermolecular perturbation theory) program calculates the total
interaction energy between closed-shell molecules as a sum of individual first and second order
interaction terms, namely electrostatic E (1)
pol
, induction E(2)
ind
and dispersion E(2)
disp accompanied
by their respective exchange counterparts (E (1)
exch , E(2) exch−ind
and E(2)
exch−disp
). The latter ones arise
due to electron exchange between the monomers when the molecules are close to each other
and are sometimes denoted as Pauli repulsion. Since all above terms are accessible through
density matrices and static and dynamic density-density response functions of the monomers,
in principle (see section 33.4) no calculation of the dimer wave function is required. Therefore
SAPT is free from the basis set superposition error which occurs in the supermolecular approach.
References:
General Symmetry-adapted perturbation theory and many-body SAPT:
[1] B. Jeziorski, R. Moszynski and K. Szalewicz, Chem. Rev. 94, 1887. (1994).
DFT-SAPT:
[2] G. Jansen and A. Heßelmann, J. Phys. Chem. A 105, 646 (2001).
[3] A. Heßelmann and G. Jansen, Chem. Phys. Lett. 357, 464 (2002).
[4] A. Heßelmann and G. Jansen, Chem. Phys. Lett. 362, 319 (2002).
[5] A. Heßelmann and G. Jansen, Chem. Phys. Lett. 367, 778 (2003).