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greta2009金蟲 (小有名氣)
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[求助]
構(gòu)型已優(yōu)化，算頻率時出錯了，writwa，請問是什么原因？如果改gjf文件？
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構(gòu)型已優(yōu)化，算頻率時出錯了，writwa，請問是什么原因？如果改gjf文件？ out文件出錯如下： Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 196608000 using IRadAn= 2. Generate precomputed XC quadrature information. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Integrals replicated using symmetry in FoFCou. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. There are 108 degrees of freedom in the 1st order CPHF. 105 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 1. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 2. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 3. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 4. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 5. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 44 vectors were produced by pass 6. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. writwa 這是什么出錯了？我算過其他的同分異構(gòu)體，頻率都能算出來，這個為什么就算死了呢？請教各位大俠 |
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