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ccsd优化不收敛已有2人参与
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请问molpro用ccsd优化不收敛怎么处理，本人是量化初学者，试了maxit但是没有用 发自小木虫Android客户端 |
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4楼2018-05-23 03:58:30
2楼2018-05-22 04:15:27
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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一个是这个位置提示HF不收敛 !RHF STATE 1.1 Energy -155.488721206146 Nuclear energy 35.23401972 One-electron energy -286.22355602 Two-electron energy 95.50081509 Virial quotient -1.00030955 !RHF STATE 1.1 Dipole moment 1.50036998 -0.72416012 -0.25465875 Dipole moment /Debye 3.81331034 -1.84051089 -0.64723558 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -26.146605 -15.665957 -1.404256 -1.215817 -0.780554 -0.671029 -0.495729 -0.495374 -0.478073 -0.509141 11.1 12.1 0.148490 0.224670 HOMO 10.1 -0.509141 = -13.8544eV LUMO 11.1 0.148490 = 4.0406eV LUMO-HOMO 0.657631 = 17.8950eV No convergence 第二个提示是 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 eaf_write: rc ne bytes -1999 bytes 262144 eaf_write: rc ne bytes -1999 bytes 262144 ERROR WRITING 32768 WORDS AT OFFSET 3342336. TO FILE21 IMPLEMENTATION=eaf FILE HANDLE= 1 IERR= -1999 ? Error ? I/O error ? The problem occurs in writew GLOBAL ERROR fehler on processor 1 eaf_write: rc ne bytes -1999 bytes 262144 eaf_write: rc ne bytes -1999 bytes 262144 GLOBAL ERROR fehler on processor 3 GLOBAL ERROR fehler on processor 4 GLOBAL ERROR fehler on processor 0 eaf_write: rc ne bytes -1999 bytes 262144 GLOBAL ERROR fehler on processor 2 1:1:fehler:: 1 试了能级移动和小基组投影都不行 |
3楼2018-05-22 14:44:03