Cannot handle 2e integral symmetry isym2e 1
WebIntegral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 422883. IEnd= 18774 IEndB= 18774 NGot= 6000000 MDV= 5995234 LenX= 5995234 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. ... IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 … http://www.ccl.net/cgi-bin/ccl/message.cgi?2004+11+22+006+raw
Cannot handle 2e integral symmetry isym2e 1
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http://www.ccl.net/chemistry/resources/messages/2010/09/13.002 WebOct 4, 2024 · Oct 23, 2024. Answer. In general, a spectrophotometer working in the solar radiation wavelength region measures either the transmittance or the reflectance of a …
WebCannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 39. CISAX will form 39 AO SS matrices at one time. NMat= 39 NSing= 39. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Symmetry is being used. 36 vectors were produced … Web我用tpssh泛函,(需要10%的HF) 计算了分子的td,能正确结束,同时我用tpssh优化s1和t1,出现下面的错误,. Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 3.2510 eV 381.38 nm f=0.7139 =0.000. 145 ->146 0.70501. This state for optimization and/or second-order correction. Total ...
http://www.ccl.net/chemistry/resources/messages/2004/11/22.006-dir/ WebRequested convergence on MAX density matrix=1.00D-06 Integral symmetry usage will be decided dynamically Keep R1 integrals in memory in canonical form, NReq= 806476 ... MinBra= 0 MaxBra= 1 Meth= 1 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0 Cycle 1 Pass 1 IDiag 1 E=-0.838073586097085D+02 DIIS: error= 3.56D-01 …
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Web计算ecd输出log文件如下错误,请问怎么解决,谢谢 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 24 NMax= 17. inclusive schooling 2001WebSep 6, 2024 · In this article, we show how simple symmetry rules can be used to determine if an integral is going to vanish or not. II. Examples II.1 Sin(x) Function. inclusive school policyWebTd-DFT error- Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. inclusive schooling definitionhttp://bbs.keinsci.com/thread-1327-1-1.html inclusive school playground equipmenthttp://bbs.keinsci.com/thread-1327-1-1.html incas irvineWebNov 19, 2004 · Dear all, I'm trying to do an CIS optimization on a closed shell molecule using G03 B.05 and the calc stops with the following error while calculating the second … incas in englishWebNov 22, 2004 · Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 422883. IEnd= 18774 IEndB= 18774 NGot= 6000000 MDV= 5995234 LenX= 5995234 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. ... IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. … inclusive schooling index tool