Mass Velocity Operator

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Posts: 5
Joined: 24 Jul 2019, 19:51
First name(s): Juan
Middle name(s): Jose
Last name(s): Aucar
Affiliation: AFA
Country: Argentina

Mass Velocity Operator

Post by juanjoaucar » 24 Jul 2019, 21:01

Dear Developers,

Id like to point out a possible error in the Dalton´s manual.
In the section **INTEGRALS it says that the integrals related to the mass velocity operator are calculated as shown here:
1.Manual.png (8.45 KiB) Viewed 10551 times
The operator shown in the manual is missing a minus sign:
2.Pauli Hamiltonian.png
Pauli Hamiltonian
2.Pauli Hamiltonian.png (8.95 KiB) Viewed 10551 times
Anyhow it seems that running with the keyword .MASSVE the program does the integrals referred to the right operator.
I think that there is only a minus sign missing in the manual, where it describes the keyword .MASSVE



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