TURBOMOLE 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:   ??

Home Site: http://www.chemie.uni-karlsruhe.de/PC/TheoChem/ 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: MPI

Other Links: None Mailing Lists/USENET News Groups: None User Comments: http://www.linux-magazin.de/ausgabe.1999.01/Quantenchemie/quantenchemie.html (a German article, application of TURBOMOLE) See A Screen Shot? (Not Yet)

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