Can ab-initio calculation interface with Q-chem be added? #656
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Cynthia-0807
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We're not familiar with Q-Chem, so we can't implement DP-GEN's interface with Q-Chem. If someone wants to implement this function, we would like to support. |
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Thank for your reply!I think the Q-chem software is user-friendly,and is a little similar to Gaussian. |
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I have been using Q-chem to calculation the single point energy.However,dpgen doesn't support the interface with Q-chem.The location of the file about QM calculation is dpgen/generator/lib? I am new about python,so I don't understand those files in aforementioned folder..........
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