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At the end of section 2, we calculated the first excitation energy of methane to be 9.10 eV by scanning through frequency. Calculating the lowest eigenvalue directly on the same system, we get a value of 9.08 eV. Table 2 compares the eigenvalues for a selection of molecules calculated using CASTEP and CPMD^{5}, where Hutter's method was originally implemented.
Table 1:
Eigenvalue comparison
Molecule 
State 
CASTEP 
CPMD 
.  
N 
1 
9 
.  282 
9 
.  283 

2 
9 
.  282 
9 
.  283 

3 
9 
.  692 
9 
.  692 

4 
10 
.  259 
10 
.  251 

5 
10 
.  270 
10 
.  269 

6 
10 
.  270 
10 
.  269 

7 
11 
.  495 
11 
.  488 

8 
11 
.  495 
11 
.  488 
H 
1 
9 
.  988 
9 
.  997 

2 
10 
.  840 
10 
.  831 

3 
11 
.  024 
11 
.  014 

4 
11 
.  024 
11 
.  014 

5 
11 
.  403 
11 
.  392 

Next: Implementation of parallel distribution
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Dominik Jochym
20100720