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TURBOMOLE is a program package for ab initio electronic structure calculations. It uses SCF, DFT, RIDFT, MP2, RIMP2 for closed and open shells (UHF), and has DFT functionals such as: S-VWN, BP, B-LYP, B3-LYP, Becke Half-and-half. TURBOMOLE consists of a series of modules; their use is facilitated by various tools. Outstanding features of TURBOMOLE are

  • semi-direct algorithms with adjustable main memory and disk space requirements
  • full use of all point groups
  • efficient integral evaluation
  • stable and accurate grids for numerical integration
  • low memory and disk space requirements

Current Version:   4.0

License Type:   ??

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Source Code Availability:   ??

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   ??

Targeted Platforms:

UNIX such as Linux/PC, HP-UX, HP, DEC Alpha; the parallel version works on IBM SP, HP SPP, Linux/PC Cluster, Parastation (DEC alpha), SGI

Software/Hardware Requirements:


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