[交流] 【求助】用counter做bsse修正三个原子片段时出错 已有3人参与

输入如下 出错为 Initial guess orbital symmetries:        Occupied  (B2) (B2) (B2) (B2) (?A) (B2) (B2) (?A)        Virtual   (B2) (B2) (B2) (B2) (?A) (B2) (B2) (?A) (B2) (B2)                  (B2) (?A) (B2) (B2) (?A) (B2) (B2) (B2) (B2) (?A)                  (B2) (?A) (B2) (B2) (?A) (B2) (B2) (B2) (?B) (B2)                  (B2) (B2) (B2) (?B) (?B) (B2) (B2) (B2) (B2) (?A)                  (B2) (B2) (B1) (?C) (?C) (?C) (?C) (A1) (?C) (?C)                  (A1) (B2) (B1) (?C) (?C) (A1) (A1) Leave Link  401 at Wed Sep 08 15:38:37 2010, MaxMem=    6291456 cpu:       0.0 (Enter C:\G03W\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on             energy=1.00D-02. No special actions if energy rises. Using DIIS extrapolation, IDIIS=  1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq=     2904767. IEnd=     31597 IEndB=     31597 NGot=   6291456 MDV=   3979191 LenX=   3979191 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Inconsistent input #3 in SPerMO. Error termination via Lnk1e in C:\G03W\l502.exe at Wed Sep 08 15:38:38 2010. Job cpu time:  0 days  0 hours  0 minutes  9.0 seconds. File lengths (MBytes):  RWF=     15 Int=      0 D2E=      0 Chk=     48 Scr=      1

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