Description
Gaussian is a general purpose computational chemistry software package. It provides state-of-the-art capabilities for electronic structure modeling. Use ghelp to get help
Restricted use
Available only for members of the Paderborn University. Apply for access: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software
More information
Available Versions of gaussian
Version | Module | Available on |
|---|---|---|
g16/c02 | chem/gaussian/g16/c02 | Noctua 2 |
g16/c01 | chem/gaussian/g16/c01 | Noctua 1, Noctua 2 |
g16/b01 | chem/gaussian/g16/b01 | Noctua 1, Noctua 2 |
g09/d01 | chem/gaussian/g09/d01 | Noctua 1, Noctua 2 |
g09/b01 | chem/gaussian/g09/b01 | Noctua 1, Noctua 2 |
g03 | chem/gaussian/g03 | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
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| Code Block | ||
|---|---|---|
| ||
%mem=128GB %cpu=0-127 # b3lyp/6-311+g(d) opt freq`freq We love Café 0 1 O 2.383524 1.065652 0.000000 O 0.332955 -3.082123 0.000000 N -1.057329 -1.245565 0.000000 N -0.465323 2.223753 0.000000 N 1.319793 -1.009521 0.000000 N -2.286017 0.870360 0.000000 C 0.000000 0.927977 0.000000 C -1.140130 0.130872 0.000000 C 1.344937 0.405397 0.000000 C 0.190307 -1.864298 0.000000 C -1.831401 2.134481 0.000000 C -2.275717 -2.049078 0.000000 C 0.349100 3.433269 0.000000 C 2.606002 -1.713972 0.000000 H -2.459303 3.025784 0.000000 H -2.875732 -1.821570 0.894667 H -1.972156 -3.102774 0.000000 H -2.875732 -1.821570 -0.894667 H -0.326272 4.300612 0.000000 H 0.989438 3.453412 0.892939 H 0.989438 3.453412 -0.892939 H 3.392927 -0.950608 0.000000 H 2.684548 -2.353005 -0.891658 H 2.684548 -2.353005 0.891658 |
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