Research Software
Molcas
Our group works closely with the MOLCAS development team on several fronts. MOLCAS is a quantum chemistry software that was conceived in Lund University, Sweden. It allows for an accurate ab initio treatment of electronic structure problems for molecular systems in both ground and excited states.


Dr. Igor Schapiro, a former Postdoc in our group, developed the DYNAMIX module in MOLCAS which allows for semiclassical trajectory calculations.
Molcas/Tinker
Dr. Nicolas Ferre has developed the ESPF module which allows Molcas to work with Tinker to perform QM/MM calculations.
Firefly
Dr. Nicolas Ferre has developed the ESPF module which allows Molcas to work with Tinker to perform QM/MM calculations.
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Dipartmento di Chimica

Universita di Siena

Via A. De GasPeri 2, 53100 Siena, Italy
CONTACT
Prof. Massimo Olivucci

LCPP
Emails:

@BGSU

@Siena
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