11 lines
115 B
Plaintext
11 lines
115 B
Plaintext
|
#P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan
|
||
|
|
|
||
|
|
h2 molecule
|
||
|
|
|
||
|
|
0 1
|
||
|
|
h
|
||
|
|
h 1 R
|
||
|
|
|
||
|
|
R 0.5 70 0.05
|
||
|
|
|