MOLPRO

Use the mouse wheel or two fingers (on touchscreens) to zoom in and out of the map.

Export map as:

Research this topic

Explore the main themes, entities and connections around MOLPRO. Start with the topic map, then use the sections below for research and deeper semantic analysis.

Explore this topic

Start with a few of the strongest sections from the source topic. These are research directions, not a list of keywords you must use.

History

Peter Pulay Hartree-Fock (HF)CASSCF (complete active space SCF)Determinant-based full CI codes Density functional theory (DFT)

5 related topics

Overview

Ab initio Quantum chemistry Cardiff University Universität Stuttgart Electron correlation problem

8 related topics

Key facts & relationships

High-confidence facts extracted from structured source data. Use them as anchors for further research.

Developers: H.-J. Werner and P. J. Knowles
License: academic
Operating system: Linux, macOS
Stable release: 2025.2
Type: Computational chemistry

Topics to explore

Browse the full topic structure. Each item opens a new analysis centered on that subject.

Overview

Ab initio Ab initio quantum chemistry methods
Quantum chemistry
Cardiff University
Universität Stuttgart
Electron correlation problem Electronic correlation
Multireference configuration interaction
Coupled cluster
Basis set Basis set (chemistry)

History

Peter Pulay
Hartree-Fock (HF) Hartree–Fock method
CASSCF (complete active space SCF) Multi-configurational self-consistent field
Determinant-based full CI codes Full configuration interaction
Density functional theory (DFT) Density functional theory

Advanced semantic analysis

Deeper signals for content research, entity SEO and topical coverage. The plain-language headings explain what each technical view is useful for.

Map overview Semantic statistics

Nodes16

Edges15

Triples35

Avg. degree1.88

Density0.125

Components1

How this topic connects Entity context

See the strongest relationship patterns around the current topic before diving into the raw triples.

MOLPRO

Top relations

related to history · 28

MOLPRO → About, Analytic, At, By, CASSCF, CI, DFT, Extensions, Hartree-Fock, HF, IC-MRCI, In, Knowles, MC-SCF, MCSCF, MCSCF/CASSCF, Meyer, MRCI, MULTI, Peter Pulay

Developers · 1

MOLPRO → H.-J. Werner and P. J. Knowles

License · 1

MOLPRO → academic

Operating system · 1

MOLPRO → Linux, macOS

Stable release · 1

MOLPRO → 2025.2

Type · 1

MOLPRO → Computational chemistry

Website · 1

MOLPRO → www.molpro.net

is a · 1

MOLPRO → software package used for accurate ab initio quantum chemistry calculations

Important terminology Word statistics

Use these terms to understand the vocabulary surrounding the topic, not as a checklist for keyword stuffing.

Important terminology

new methods werner developed accurate program knowles configuration calculations electron chemistry method ic-mrci multireference interaction ab initio correlation computational meyer

Entity relationships Subject–Predicate–Object triples

Subject	Predicate	Object	Confidence	Src
MOLPRO	Developers	H.-J. Werner and P. J. Knowles	1.00	infobox
MOLPRO	License	academic	1.00	infobox
MOLPRO	Operating system	Linux, macOS	1.00	infobox
MOLPRO	Stable release	2025.2	1.00	infobox
MOLPRO	Type	Computational chemistry	1.00	infobox
MOLPRO	Website	www.molpro.net	1.00	infobox
MOLPRO	is a	software package used for accurate ab initio quantum chemistry calculations	0.90	text
MOLPRO	related to history	Wilfried Meyer	0.60	section
MOLPRO	related to history	Peter Pulay	0.60	section
MOLPRO	related to history	At	0.60	section
MOLPRO	related to history	Pulay	0.60	section
MOLPRO	related to history	Hartree-Fock	0.60	section

Related concept clusters Concept neighborhoods

These clusters group vocabulary that occurs around closely connected concepts in the source material.

Connections between topic areas Semantic bridges

Bridges can reveal useful research angles that are easy to miss in a flat list of related terms.

Min side: 3