States arising from various calculations

Each MECI calculation invoked by use of the keyword C.I.=n normally gives rise to states of quantized spins. When C.I. is used without any other modifying keywords, the states shown in the Table will be obtained. These numbers of spin states will be obtained irrespective of the chemical nature of the system.


Table: States arising from C.I.=n

No. of M.O.s

States Arising from

States Arising from

in MECI

Odd Electron Systems

Even Electron Systems

 

Doublets

Quartets

Sextets

Singlets

Triplets

Quintets

1

1

 

 

1

 

 

2

2

 

 

3

1

 

3

8

1

 

6

3

 

4

20

4

 

20

15

1

5

75

24

1

50

45

5