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2013年 1月 27日 (日) 20:59:45 JST
#29958: Unpaired electron population at Mulliken type
Open Date: 2012-10-27 03:11
Last Update: 2013-01-27 20:59
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Last Changes/Comment for this Ticket:
2013-01-27 20:59 Update by: okymmolds
Comment:
In #1263, the manual and test-input about unpaired electron population in the README.txt and c2h6_pm3_directCIS_singlet.in are added.
In this revision, the development of the unpaired electron population is closed.
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Ticket Status:
Reporter: okymmolds
Owner: okymmolds
Type: 機能リクエスト
Status: オープン
Priority: 3
MileStone: (未割り当て)
Component: (未割り当て)
Severity: 3
Resolution: なし
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Ticket details:
Unpaired electron population of a single atom at Mulliken type is developed.
Theoret. Chim. Acta (Berl) 48, 175, (1978)
Chem. Phys. Lett., 330, 161, (2000).
Chem. Phys. Lett., 372, 508, (2003)
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