Tip

All input files can be downloaded: Files.

msdft

This option controls the multi-state DFT (MSDFT) calculation.

Options

single_ex

Value
Default

XXXX

double_ex

Value
Default

XXXX

neno

Value
Default

XXXX

file

Value
Default

XXXX

a_single_ex

Value
Default

XXXX

b_single_ex

Value
Default

XXXX

atob

Value
Default

XXXX

btoa

Value
Default

XXXX

mo_reorder

Value
Default

XXXX

reference

Value	low_spin XX
	high_spin XX
Default

XXXX

optimization

Value	none XX
	tso XX
Default	XX

XXXX

Theoretical Background

你愿意写多少就写多少

Input Examples

Example: 你可以大概写个例子

pcm-1.inp

basis
    cc-pvdz
end

pcm
     solvent aniline # Use aniline as solvent.
end

mol
  C                 -0.43654823    1.13197968    0.00000000
  H                 -0.07987539    1.63637787    0.87365150
  H                 -0.07987539    1.63637787   -0.87365150
  H                 -1.50654823    1.13199286    0.00000000
 Cl                  0.15009830   -0.52737135    0.00000000
end

task
     msdft b3lyp
end