Molpro manual

Basis input - [Primitive set definition]

werner (werner@undisclosed.example.com) — 2026-05-30T09:11:58+00:00

Basis input Overview: sets and the basis library Basis functions are used in Molpro not just for representing orbitals, but also for providing auxiliary sets for density fitting (see density fitting) and for simplifying integrals through approximate identity resolution in explicitly-correlated methods (see $5d$$7f$$_2$$f$$g$$1$$d$$s$$p$$d$$|$$|$$|nprim|$$ndel$$\ldots$$\ldots$$n$$c$$r$$d$$r$$r=2.5$$d=1$$$\log e_i = \log c + ((n+1)/2-i) \,\log r + \frac12 ((n+1)/2-i)^2 \,\log d \quad i=1,2,\dots…

Recent changes - [Douglas-Kroll-Hess calculations]

werner (werner@undisclosed.example.com) — 2026-05-14T14:32:24+00:00

Recent changes Several well parallelized new methods have been implemented in Molpro. A review of recent developments in Molpro can be found in J. Chem. Phys. 152, 144107 (2020). We recommend always to use the most recent version, since developments are ongoing and problems reported by users are always fixed as quickly as possible. In particular, before reporting bugs, please check if these still occur in the latest version.$10^{-8}$$10^{-9}$$10^{-6}$$10^{-7}$$_x$$_y$$_z$$C_6$$C_8$$C_{10}$$_{\…

Relativistic corrections - [Using the Douglas–Kroll–Hess or eXact-2-Component Hamiltonians]

werner (werner@undisclosed.example.com) — 2026-05-05T15:14:14+00:00

Relativistic corrections There are three ways in Molpro to take into account scalar relativistic effects: * Use the Douglas-Kroll-Hess or eXact-2-Component (X2C) relativistic one-electron integrals. * Compute a perturbational correction using the Cowan-Griffin operator (see section $n$$n=2,\dots,99$$m$$m=1,\dots,5$$n$$m$

Integration - [Imported hamiltonian]

peterk (peterk@undisclosed.example.com) — 2026-04-20T08:32:05+00:00

Integration Before starting any energy calculations, the geometry and basis set must be defined in GEOMETRY and BASIS blocks, respectively. By default, two electron integrals are evaluated once and stored on disk. This behaviour may be overridden by using the input command $\dots$$0.0$$\ge 0$$\lt 0$$\lt -1$$\lt -2$${\tt SCREEN}$$-1$$\geq 0$$= -1$$= -2$$= -1$$= -1$$= -2$$(\mu \mu | \nu \nu)$${\tt SCREEN}$$\ge 1$$1$$7$$1$$-1$$1$$32$$0$$16$$-1$$3$$0$$5$$1$$-1$$\min(\Delta E \cdot 1.d-2,1.d-9)^{a,b…

The full CI program - [Interface to other programs]

peterk (peterk@undisclosed.example.com) — 2026-04-20T08:29:42+00:00

The full CI program This module is the determinant full CI program, as described in P.J. Knowles and N.C. Handy, Chem. Phys. Lett. 111, 315 (1984), P.J. Knowles and N.C. Handy, Comp. Phys. Commun. 54 (1989) 75. Published work resulting from the use of this program should cite these references.$n_1,n_2,\ldots,n_8$$n_i$$i$$n_1,n_2,\ldots,n_8$$n_i$$i$$=2S$$10^{-5}$

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