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ROHF energies between Molpro and MRCC

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6 years 2 months ago - 6 years 2 months ago #631 by cwang
ROHF energies between Molpro and MRCC was created 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..
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Last edit: 6 years 2 months ago by cwang.

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  • kallay
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  • Mihaly Kallay
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6 years 2 months ago #632 by kallay
Replied by kallay on topic ROHF energies between Molpro and MRCC
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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