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galaxyqtm

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zhou2009(½ð±Ò+1): 2011-01-25 08:21:48
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Originally posted by hustyh0801 at 2011-01-22 07:29:14:

Ê®·Ö¸Ðл£¬ÄÜ·ñϸÎÊ϶ÔÓÚÓе¥µç×ÓµÄÌåϵ¼´¿ÉÈÏΪÊÇ¿ª¿ÇÌåϵ°É£¬ÄÇô¿ª¿ÇÌåϵ²»ÄÜÓÃRHFµÄ·½·¨°É¡£»¹ÓÐÈç¹û¹Ø¼ü´ÊûÓÐÖ¸Ã÷¿ª±Õ¿ÇÈçHFÊÇ·ñĬÈÏΪRHF·½·¨£¿

open shell system must use open shell method, such as ROHF or UHF, or RODFT, UDFT ......
6Â¥2011-01-25 00:33:32
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galaxyqtm

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zhou2009(½ð±Ò+2): 2011-01-25 08:19:55
If the system is closed shell, RHF, ROHF, UHF give exactly the same result.
UHF gives lower energy than ROHF, but UHF has well known spin contamination problem, one need to check if the spin multiplicity is correct
2Â¥2011-01-22 00:32:26
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hustyh0801

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Originally posted by galaxyqtm at 2011-01-22 00:32:26:
If the system is closed shell, RHF, ROHF, UHF give exactly the same result.
UHF gives lower energy than ROHF, but UHF has well known spin contamination problem, one need to check if the spin multi ...

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3Â¥2011-01-22 07:29:14
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zhangmt

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zhou2009(½ð±Ò+2): 2011-01-25 08:20:45
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Originally posted by hustyh0801 at 2011-01-22 07:29:14:

Ê®·Ö¸Ðл£¬ÄÜ·ñϸÎÊ϶ÔÓÚÓе¥µç×ÓµÄÌåϵ¼´¿ÉÈÏΪÊÇ¿ª¿ÇÌåϵ°É£¬ÄÇô¿ª¿ÇÌåϵ²»ÄÜÓÃRHFµÄ·½·¨°É¡£»¹ÓÐÈç¹û¹Ø¼ü´ÊûÓÐÖ¸Ã÷¿ª±Õ¿ÇÈçHFÊÇ·ñĬÈÏΪRHF·½·¨£¿

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