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7 votes
Accepted

Is there any way to read in orbitals from Turbomole into Q-Chem?

dear Prof. Susi Lehtola, Recently I write two utilities molden2fch and fch2tm in MOKIT. The MOKIT documentation has not been ...
jxzou's user avatar
  • 806
4 votes

Is there any way to read in orbitals from Turbomole into Q-Chem?

Turbomole and Q-Chem (as Gaussian, Molpro, Orca, Gamess, PySCF, ...) use Gaussian-type orbitals (that's not really news) for molecular input. Turbomole, Gaussian and PySCF also for crystal structures ...
Uwe's user avatar
  • 196
2 votes
Accepted

Options for automated Q-Chem input file generation

Thanks for everyone's help! I ended up just writing my own script to iterate through each .xyz and write a Q-Chem .inp. The main issue with just reading in directly from the file name was that I am ...
frobenius's user avatar
  • 133
2 votes

Options for automated Q-Chem input file generation

You don't need to write a script to generate a bunch of Q-chem input files. Alternatively, Q-chem has an option READ to read external .xyz file in the ...
High Performance Rangsiman's user avatar

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