bondints.ortho

[rezabma]

Hi
I am a newbie in LATTE DFTB. Where can I find bondints.ortho for BASISTYPE=ORTHO?

[cnegre]

Hi, Unfortunately we don't support orthogonal bond integrals because of the low accuracy. However, you could use the nonortho parameters and set BASISTYPE=ORTHO. This should work and it will be the same as setting the overlap matrix to the Identity (S = I). You can If you use the example in the test folder ./tests/latte.opt.in. You can verify that the bond length when using ORTHO (S=I) are off when compared to NONORTHO

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