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- 05 Nov 2020, 10:56
- Forum: Running Dalton
- Topic: Manual says .DFTTHR takes 2 values, but needs 3
- Replies: 1
- Views: 56
Hi, The Dalton 2020.0 Manual states that the keyword .DFTTHRin the *DFT INPUT section takes two numbers: The first number determines the density threshold (contributions to a property from places where the density is below the threshold will be skipped) and the second one – orbital threshold (orbita...