标题: MNDO软件做固定优化时出现如下问题 [打印本页] 作者Author: cxh19990601 时间: 2022-10-26 21:52 标题: MNDO软件做固定优化时出现如下问题 您好老师，我在使用Chemshell对接MNDO软件进行固定优化时出现了以下问题。
mndo.out：ERROR: ENERGY SEPARATION FOR ACTIVE REDUNDANT PAIR 42, 41 IS LESS THAN .10000E-04 EV,
BUT Q COEFFICIENT IS 0.44891E-02 WHICH IS GREATER THAN .30000E-07.
MINI.log（chemshell输出文件）：
mndo_read: MNDO interface file fort.15 is missing
*******************************************************************************
Fatal error : Failed to recover MNDO results from fort.15 - check mndo.out
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Failed to recover MNDO results from fort.15 - check mndo.out
DL-FIND: energy/gradient evaluation failed
DL-FIND Report:
===============
Optimisation algorithm: L-BFGS
Number of steps in L-BFGS memory ............... 50
Trust radius based on energy
Maximum step length ............................ 5.000E-01
Coordinate system: Cartesian coordinates
Number of atoms ................................ 26
Number of input geometries ..................... 1
Variables to be optimised ...................... 78
No restart information is written
This run has not been restarted.
Number of energy evaluations on this processor . 53
Number of steps ................................ 53
Number of accepted steps / line searches ....... 31
DL-FIND ERROR:
Energy evaluation failed
DL-FIND ERROR:
Energy evaluation failed
dlf_error called
jumped out of DL-Find with code 1
exit -1
exited DL-Find search: iret=-1
0
请问各位老师该问题应该如何解决，谢谢老师回答！ 作者Author: limsh 时间: 2024-4-16 09:43
你好，请问问题解决了吗，我也遇到这个报错了