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ROHF energies between Molpro and MRCC

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10 months 1 week ago - 10 months 1 week ago #631 by cwang
Hi,

I tested a radical CH3CH2O in Molpro and MRCC for ROHF method with cc-pVDZ basis set. The Hartree-Fock energies differ about 3mH

molpro -153.463695065738
MRCC -153.466671514814

Please find enclosed output files. Excuse me, what would be the reason for this difference? I checked the basis set, they look the same..
Attachments:
Last edit: 10 months 1 week ago by cwang.

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10 months 1 week ago #632 by kallay
Molpro converges to an unstable solution. You can reproduce it with mrcc if you use symmetry and set occ=10,3/10,2 . To get the low-energy solution with molpro, you should use symmetry and set the right occupation.

Best regards,
Mihaly Kallay

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