gaussian基本概念和用法(5)

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5 8 0 0.476451 -0.590033 1.881469 6 6 0 -0.879246 1.227196 0.311403 7 6 0 -2.332692 0.748137 0.140471 8 6 0 -2.620186 -0.708937 -0.266347 9 1 0 -0.851253 1.509461 -0.720539 10 1 0 -0.679810 2.239331 0.593525 11 1 0 -0.907893 0.944194 1.343175 12 1 0 -2.788695 1.377020 -0.594863 13 1 0 -2.834331 0.921252 1.069246 14 1 0 -3.583302 -0.254293 -0.167892 15 1 0 -2.114776 -1.622563 -0.502207 16 1 0 -3.360528 -1.449643 -0.489082 17 8 0 2.103773 -1.275000 -0.292097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8760398 1.0372847 0.9889064

Isotopes: Cu-63,O-16,O-16,O-16,O-16,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H -1,O-16

Standard basis: STO-3G (5D, 7F)

There are 66 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format.

Two-electron integral symmetry is turned on. 66 basis functions 201 primitive gaussians 48 alpha electrons 47 beta electrons

nuclear repulsion energy 822.6634918295 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Projected Huckel Guess. of initial guess= 0.7500

Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.200 hartree.

Keep R1 and R2 integrals in memory in canonical form, NReq= 5677382. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation.

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Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met.

SCF Done: E(UB+HF-LYP) = -2003.48215555 A.U. after 201 cycles Convg = 0.1927D+00 -V/T = 1.9356 S**2 = 0.7500

Annihilation of the first spin contaminant:

S**2 before annihilation 0.7500, after 0.7500 Convergence failure -- run terminated.

Error termination via Lnk1e in F:\\G98W\\l502.exe. Job cpu time: 0 days 0 hours 25 minutes 31.0 seconds.

File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 请问是拿出错了？是不是初始构行不好？

有时自旋多重度的设定也会影响收敛，你是不是换换多重度的数值试试

输入文件为：%chk=qwq %mem=200mb

# b3lyp/sto-3g opt scf(maxcyc=200) ...

先试试scf=qc看看

我认为你可以尝试把SCF的收敛标准降低，比如5，然后在此结果的基础上，恢复SCF的默认收敛标准，继续计算。

下面引用由zjx1103在 2004/04/27 09:48am 发表的内容： 输入文件为：%chk=qwq %mem=200mb

# b3lyp/sto-3g opt scf(maxcyc=200) ...

对Cu用sto－3g？ 可行吗？可信吗？

下面引用由helpme在 2004/05/08 09:01am 发表的内容： 先试试scf=qc看看

初始构型太差的缘故，建议调整构型。

我的输入 %chk=al

#hf/6-31++g(3df) opt=(qst3,bimolecular) Guess=Alter freq test 输出

Rotational constants (GHZ): 1.5082594 0.6204235 0.5203045 我的输入应该怎样改阿？还望各位高手们不吝赐教

GAUSSIAN输出文件中出错信息大汇集

G98的出错讯息都在用户手册中的‘Gaussian 98的链接’一节中就给出了，以前版面上也曾有人贴出来过，你仔细看看。 计算千差万别，出错的原因也各有不同，一时是总结不了的。但大部分都是： 1。输入有误，这没话说了。一般都是L1，L101出错

2。基组有误。特别是刚开始用自定义基组的，或者不知道基组适合范围的，这是L301出错

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