turbomole这个报错是什么原因呀？

hyr95

nuclear electrostatic interaction energy :    7.40460038647   

         -----------------
         -S,T+V- integrals
         -----------------

1e-integrals will be neglected if expon. factor < 0.405086E-12

   Difference densities algorithm switched on.
   The maximal number of linear combinations of
   difference densities is                    20 .

DIIS switched on: error vector is FDS-SDF
Max. Iterations for DIIS is     :   4
DIIS matrix (see manual)
    Scaling factor of diagonals  :  1.200
    threshold for scaling factor :  0.000

scf convergence criterion : increment of total energy < .1000000D-06
                  and increment of one-electron energy < .1000000D-03

  MOs are in ASCII format !


reading orbital data $uhfmo_alpha  from file alpha
orbital characterization : expanded

reading orbital data $uhfmo_beta  from file beta
orbital characterization : expanded
mo provided and orthogonalized by Cholesky decomposition
mo provided and orthogonalized by Cholesky decomposition

   disc space (kbyte) allocation for  1 2e-integral file(s) :
   --------------------------------------------------------
   tmp/hmx.四-15.10月-14.55.09.twoint             6268928
   --------------------------------------------------------

maximum number of buffers which may be written onto 2e-file(s) =    391808


DSCF restart information will be dumped onto file alpha

  from putini : cannot open file tmp/hmx.四-15.10月-14.55.09.twoint

========================
internal module stack:
------------------------
    dscf
========================

fatal error in routine putini.
dscf ended abnormally

wzkchem5

说得很清楚了，cannot open file
试试避免在文件名里引入汉字，同时检查一下硬盘有没有满

hyr95

wzkchem5 发表于 2020-10-15 17:16
说得很清楚了，cannot open file
试试避免在文件名里引入汉字，同时检查一下硬盘有没有满

谢谢~

王寓于

请问方便随便发给我一份TURBOMOLE的输入、输出的算例文件吗？最近打算学习一下TURBOMOLE，但是网上没有找到相关的算例文件。谢谢

hyr95

王寓于 发表于 2021-1-4 15:56
请问方便随便发给我一份TURBOMOLE的输入、输出的算例文件吗？最近打算学习一下TURBOMOLE，但是网上没有找到 ...

我没有用算例，直接算自己体系