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Gaussian

Version: 
C.01 (G100)

Gaussian 16 is the latest in the Gaussian series of electronic structure programs. Gaussian is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.
Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

Target user: 
academic
Support level: 
hi
Help and documentation: 
  • You can find documentation on how to run g16 on the system, with the command
module load profile/chem
module help g16
  • The on-line Gaussian documentation is available on the system through the ghelp command. The gaussian module must be loaded before.
module load profile/chem
module load g16
ghelp
Miscellanea: 

Parallel jobs for Gaussian

At CINECA, Gaussian is parallel only within the node (Shared memory). 

Parallel/Sequential benchmarks
the following data refers to test397.com (gaussian test suite)

 

BCX

SP5

SP6

PLX

EURORA

cpu

1

4

1

4

8

1

4

8

16

1

4

1

4

8

16

cpu-t (min)

112

152

97

99

105

69

71

76

109

52

62

32

38

41

46

wall-t (min)

114

39

99

27

18

-

-

-

-

54

16

32

10

6

6

More info: 
Deadline: 
01/01/2024