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[求助]
量化計算遇到問題 已有5人參與
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| ccsd 6-311G(d,p) 12核算了三天多不收斂怎么辦?求蟲友指導啊 |
鐵桿木蟲 (著名寫手)
鐵桿木蟲 (正式寫手)
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%mem=1000MW %nprocshared=12 # opt freq ccsd/6-311+g(d,p) 72 1 2 C -1.39075300 -0.28163900 -1.03407300 C -0.05375300 -0.28163900 -1.03407300 C 0.70474700 -0.28163900 0.27968800 O 1.40153300 -1.26692700 0.37212000 O 0.61749600 0.70181100 1.21503200 H -1.94904500 -0.28163900 -1.98186500 H -1.94902500 -0.27216100 -0.08631600 H 0.49622600 -0.27211300 -1.98666500 H 1.20658800 0.43624800 1.94113900 |
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%mem=1000MW %nprocshared=12 # opt freq ccsd/6-311+g(d,p) 72 1 2 C -1.39075300 -0.28163900 -1.03407300 C -0.05375300 -0.28163900 -1.03407300 C 0.70474700 -0.28163900 0.27968800 O 1.40153300 -1.26692700 0.37212000 O 0.61749600 0.70181100 1.21503200 H -1.94904500 -0.28163900 -1.98186500 H -1.94902500 -0.27216100 -0.08631600 H 0.49622600 -0.27211300 -1.98666500 H 1.20658800 0.43624800 1.94113900 |
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