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B.1 Q-Chem Text Input Summary

B.1.1 Introduction

(July 14, 2022)
  • Users are able to enter input sections in any order; see Table 3.1 for a complete list of input sections.

  • Each input section must be terminated with $end.

  • Not all input sections are required, but $rem and $molecule are compulsory.

  • The entire Q-Chem input is case-insensitive.

  • Multiple jobs are separated by the string @@@ on a single line.