Configurations and States: Difference between revisions
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==Summary== |
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At the core of RevQCMagic are Configurations and States. Together these describe an entire system. |
At the core of RevQCMagic are Configurations and States. Together these describe an entire system. |
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Latest revision as of 21:24, 30 March 2026
Summary
At the core of RevQCMagic are Configurations and States. Together these describe an entire system.
Take ground-state H2 with electronic configuration (1s)2, and ground-state HeH+ also with electronic configuration (1s)2. These two systems have different Configuration, but the same State.
Now consider ground-state H2 with electronic configuration (1s)2 and H2+ with electronic configuration (1s)1. These two systems have the same Configuration, but different State.
Configuration
A single Configuration object contains various SubConfigurations, such as geometry or basis set used etc. Configuration objects also keep track of the State objects they are associated with.