Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia
The impact of electron correlation in quantum mechanical charge field molecular dynamics (QMCF MD) simulations of Cu+ in pure liquid ammonia has been investigated by comparing the results obtained at the Hartree–Fock (HF) level and via resolution-of-identity second order Møller–Plesset perturbatio...
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| Main Authors: | , , |
|---|---|
| Format: | Article PeerReviewed |
| Language: | English |
| Published: |
elsevier
2022
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| Subjects: | |
| Online Access: | https://repository.ugm.ac.id/278834/1/Can%27t%20we%20negotiate%20the%20importance%20of%20electron%20correlation%20HF%20vs%20RIMP2%20in%20ab%20initio%20quantum%20mechanical%20charge%20field%20molecular%20dynamics%20simulations%20of%20Cu%2B%20in%20pure%20liquid%20ammonia.pdf https://repository.ugm.ac.id/278834/ http://www.elsevier.com/locate/molliq https:// doi.org/10.1016/j.molliq.2021.118286 |
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| Institution: | Universitas Gadjah Mada |
| Language: | English |
Internet
https://repository.ugm.ac.id/278834/1/Can%27t%20we%20negotiate%20the%20importance%20of%20electron%20correlation%20HF%20vs%20RIMP2%20in%20ab%20initio%20quantum%20mechanical%20charge%20field%20molecular%20dynamics%20simulations%20of%20Cu%2B%20in%20pure%20liquid%20ammonia.pdfhttps://repository.ugm.ac.id/278834/
http://www.elsevier.com/locate/molliq
https:// doi.org/10.1016/j.molliq.2021.118286