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|
03565ea88b
|
Small acceleration
|
2009-05-15 17:43:02 +02:00 |
|
|
|
79949f7bca
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
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b61b8e51e3
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
|
|
2a64971195
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
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|
|
1284eab958
|
Numeric integrals for test. Analytic integrals OK
|
2009-05-14 15:25:18 +02:00 |
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|
|
af8b3d3dfc
|
Seems OK
|
2009-05-14 00:45:29 +02:00 |
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|
|
dd5ad983c0
|
Provide overlap matrix
|
2009-05-12 00:02:55 +02:00 |
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44b010d794
|
Integral over contracted basis functions OK.
|
2009-05-11 23:43:45 +02:00 |
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|
|
432cbe0736
|
Obara Saika for primitive overlap integral
|
2009-05-11 22:17:21 +02:00 |
|
