diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc index 4f417b48a..0f0af18db 100644 --- a/man/xtb.1.adoc +++ b/man/xtb.1.adoc @@ -81,8 +81,10 @@ OPTIONS *--tblite* :: use tblite library as implementation for xTB ---ceh* :: - calculate CEH (Charge-Extended Hückel model) charges and write them to ceh.charges file +*--ceh [REAL]* :: + calculate CEH (Charge-Extended Hückel model) charges and write them to the ceh.charges file, + optionally, calculate numerical gradients and write them to the ceh.charges.numgrad file + with an adjustable step size for the numerical gradients. *--ptb* :: performs single-point calculation with the density tight-binding method PTB. diff --git a/src/xhelp.f90 b/src/xhelp.f90 index 98fdd44d0..84f3db4dd 100644 --- a/src/xhelp.f90 +++ b/src/xhelp.f90 @@ -110,8 +110,10 @@ subroutine help(iunit) "-c, --chrg INT",& " specify molecular charge as INT, overrides .CHRG file and xcontrol option",& "",& - "--ceh",& - " calculate CEH (Charge-Extended Hückel model) charges and write them to ceh.charges file",& + "--ceh [REAL]",& + " calculate CEH (Charge-Extended Hückel model) charges and write them to the ceh.charges file",& + " optionally, calculate numerical gradients and write them to the ceh.charges.numgrad file",& + " with an adjustable step size for the numerical gradients.",& "",& "-u, --uhf INT",& " specify number of unpaired electrons as INT, overrides .UHF file and xcontrol option",&