Recent Changes - Search:

edit SideBar

GUINEA Example Output

 Starting guinea v2.3

 Number of normal modes: 3

 Normal modes by irrep:

 Mode Irrep Harmonic Frequency
    1     1            3810.82
    2     1            1645.91
    3     2            3919.92

                         VPT2
 Index Irrep State     Energy
     1     1  2 0 0 7163.0065
     2     1  0 0 2 7400.6459

                         VPT2      VPT2 VPT2 Dipole Moment Correction
 Index Irrep State     Energy Intensity         x         y         z
     1     1  0 2 0 3159.1174   22.7063    0.0000    0.0000  -54.1459
     2     1  1 1 0 5218.7845    1.9447    0.0000    0.0000  -21.4183
     3     2  0 1 1 5309.1384    3.8494    0.0000    0.0000   -4.2855
     4     1  2 0 0 7192.5609   97.7173    0.0000    0.0000   11.3092
     5     2  1 0 1 7209.4722    3.2384    0.0000    0.0000   28.4420
     6     1  0 0 2 7371.0915    0.3417    0.0000    0.0000   45.5749
Edit - History - Print - Recent Changes - Search
Page last modified on January 29, 2009, at 03:02 AM
CFOUR is partially supported by the U.S. National Science Foundation.