From SNIC Documentation
Gaussian is a widely used quantum chemistry software.
Tips and tricks
- Converting checkpoint files from G03 format to G09 format:
G09 cannot read G03 checkpoint files, so if you wish to use a G03 checkpoint file as the starting point for a G09 calculation, you first need to convert the file to the G09 checkpoint file format. Fortunately, Gaussian provides a utility for this called c8609. To use it you simply write
$ c8609 g03_checkpoint_file.chk
NOTE that this utility overwrites the original file, so if you want to keep the original file then you need to make a copy first!
Post-processing scripts and utilities
|Abisko||HPC2N||capability resource of 153 TFLOPS with full bisectional infiniband interconnect|
|Akka||HPC2N||capability cluster resource of 54 TFLOPS with infiniband interconnect|
|Alarik||LUNARC||throughput cluster resource of 40 TFLOPS|
|Beda||C3SE||throughput cluster resource|
|Glenn||C3SE||throughput cluster resource|
|Kalkyl||UPPMAX||cluster resource of about 21 TFLOPS|
|Kappa||NSC||throughput cluster resource of 26 TFLOPS|
|Matter||NSC||cluster resource of 37 TFLOPS dedicated to materials science|
|Triolith||NSC||Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree|
License: Site license.
NSC has a site license that allows SNIC users to run Gaussian without restrictions.
ExpertsThese experts have registered specific competence on this subject:
|Field||AE FTE||General activities|
|Daniel Spångberg (UPPMAX)||UPPMAX||Molecular dynamics||5050||Helps user with choice, installation, use, and writing of molecular simulation packages.|
|Johan Raber (NSC)||NSC||Computational chemistry||5050|
|Torben Rasmussen (NSC)||NSC||Computational chemistry||100100||Application expert coordinator (25% FTE).
Installation and support of computational chemistry software.
Snicdocs editing and development.