11 lines
130 B
Plaintext
11 lines
130 B
Plaintext
#P CAM-B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
|
|
|
|
h2 molecule
|
|
|
|
0 1
|
|
h
|
|
h 1 R
|
|
|
|
R 0.5 70 0.05
|
|
|