Analytic nuclear gradients for oriented external electric fields are derived in principal axis and local molecular reference frames and applied to field-dependent optimizations of cis- and trans-formanilide.
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Analytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
Analytic nuclear gradients for oriented external electric fields are derived in principal axis and local molecular reference frames and applied to field-dependent optimizations of cis- and trans-formanilide.