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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-06-30 04:45:26
- Yuanqi Zhai
- Member
- Registered: 2017-06-27
- Posts: 15
Request for a basic example for Dy(III) using SINGLE_ANISO type
Dear Molcas Forum,
I am new to Molcas program, and now learning to use it to calculate the magnetic anisotropy of Dy(III) based single-ion magnet.
After studying the papers, I knew a little about calculation process. Usually, it was based on CASSCF-SO/RASSI/SINGLE_ANISO type as well as CASPT2.
Properties (g-tensors, crystal field energy as well as its components) and average transition magnetic moment elements between the states of the complex are what I want to get.
Could you provide me a basic example (for one centre Dy(III) complex) to calculate these properties?
I am hoping someone kindly to give me a hand for me to get started. Thanks a lot!
best regards,
Zhai Yuanqi
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