Can I do a triple projection here. For example
set "ao basis" small
scf
vectors output a.movecs
end
task scf
set "ao basis" small
dft
vectors input a.movecs output b.movecs
end
task dft optimize
set "ao basis" large
dft
vectors input b.movecs
end
task dft optimize
I got an error while doing so. But not sure if it is due to possibility of triple projection.
basis directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag <contraction type> [rel]
<exponent> <contraction coefficients>
...
end basis
or
ecp directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag nelec <number of electrons replaced on tag>
tag <contraction type>
<exponent> <contraction coefficients>
...
end ecp
or
so directive body format is:
tag library <standard set> [file <filename>]
[except <exceptions list>] [rel]
tag <contraction type>
<exponent> <contraction coefficients>
...
end so
------------------------------------------------------------------------
bas_input_body: format error in the input 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
25: basis large cartesian
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
|