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[交流]
【求助】#2070错误（L1002）
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算了好多次，每次都是提示#2070错误，向大家求助： out文件如下： (Enter f:\g98w\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 39321600 Using IRadAn= 2. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 80 IRICut= 80 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 38.14% of shell-pairs survive. There are 240 degrees of freedom in the 1st order CPHF. 240 vectors were produced by pass 0. AX will form 80 AO Fock derivatives at one time. 240 vectors were produced by pass 1. 238 vectors were produced by pass 2. 237 vectors were produced by pass 3. 237 vectors were produced by pass 4. writwa 这就是最后了，也没提示错误，可就是算不下去了，希望高手给予解答，先谢谢各位了！ |
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yjcmwgk
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4楼2009-10-07 15:54:54
yjcmwgk
禁虫 (文坛精英)
密度泛函·小卒
- QC强帖: 38
- 应助: 165 (高中生)
- 贵宾: 16.999
- 金币: 553.8
- 散金: 39880
- 红花: 395
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- 虫号: 448368
- 注册: 2007-11-01
- 专业: 理论和计算化学
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2楼2009-10-07 15:12:52
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5楼2009-10-07 16:11:42