CamCASP/Programming/0: Difference between revisions
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import>Am592 No edit summary |
import>Am592 |
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** E1elst, E1exch, E2ind(UC),E2exind(UC),E2exdisp(UC),E2disp(UC) |
** E1elst, E1exch, E2ind(UC),E2exind(UC),E2exdisp(UC),E2disp(UC) |
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* '''REDO_DF_ON_ROTATION = .FALSE.''' |
* '''REDO_DF_ON_ROTATION = .FALSE.''' |
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** |
** |
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What's not working and why: |
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* '''REDO_DF_ON_ROTATION = .TRUE.''' |
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** E2ind & E2disp: The DF-FDDS is created correctly for the first dimer configuration, but as it is not updated, it is incorrect for all subsequent configurations. |
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** E2exind & E2exdisp: Since these are obtained by scaling E2exind(UC) & E2exdisp(UC) using E2ind & E2disp (and their UC counterparts), these are wrong too. |
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==Cartesian versus Spherical auxiliary basis sets== |
==Cartesian versus Spherical auxiliary basis sets== |
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Revision as of 14:15, 3 March 2009
CamCASP => Programming => Status
ENERGY-SCAN
What's working:
- REDO_DF_ON_ROTATION = .TRUE.
- E1elst, E1exch, E2ind(UC),E2exind(UC),E2exdisp(UC),E2disp(UC)
- REDO_DF_ON_ROTATION = .FALSE.
What's not working and why:
- REDO_DF_ON_ROTATION = .TRUE.
- E2ind & E2disp: The DF-FDDS is created correctly for the first dimer configuration, but as it is not updated, it is incorrect for all subsequent configurations.
- E2exind & E2exdisp: Since these are obtained by scaling E2exind(UC) & E2exdisp(UC) using E2ind & E2disp (and their UC counterparts), these are wrong too.
Cartesian versus Spherical auxiliary basis sets
What are the errors introduced when we use spherical GTOs in the auxiliary basis?