Such calculations, linked to identifying a chain reaction, are vital in the construction of reactors and nuclear explosives.
If confirmed, it could add to western suspicions about Iran's disputed nuclear activities and its links with North Korea. A confidential United Nations' report earlier this year said North Korea and Iran appeared to have been regularly exchanging ballistic missile technology in violation of UN sanctions.
Iran rejects western accusations it is seeking to develop atomic arms but its refusal to halt sensitive work has drawn gradually tightening sanctions since 2006. The Sueddeutsche said the programme, called Monte Carlo N-Particle Extended, or MCNPX 2.6.0., was used widely for civilian purposes but is subject to strict export controls because it can also be used to develop atomic weapons.
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