/
input.dat
120 lines (104 loc) · 2.48 KB
/
input.dat
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#! SCF with various combinations of pk/density-fitting, castup/no-castup,
#! and spherical/cartesian settings. Demonstrates that puream setting is
#! getting set by orbital basis for all df/castup parts of calc. Demonstrates
#! that answer doesn't depend on presence/absence of castup. Demonstrates (by
#! comparison to castup2) that output file doesn't depend on options
#! (scf_type) being set global or local. This input uses local.
molecule zinc {
0 1
C
}
set basis 6-31g*
set df_basis_scf cc-pvdz-jkfit
set scf scf_type pk
banner('ITEM 1')
energy('scf')
clean()
set scf scf_type pk
set basis_guess on
set df_basis_guess yes
banner('ITEM 2')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
banner('ITEM 3')
energy('scf')
clean()
set scf scf_type df
set basis_guess 3-21G
set df_basis_guess true
banner('ITEM 4')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type pk
set puream true
banner('ITEM 5')
energy('scf')
clean()
set scf scf_type pk
set basis_guess true
set df_basis_guess true
set puream true
banner('ITEM 6')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
set puream true
banner('ITEM 7')
energy('scf')
clean()
set scf scf_type df
set basis_guess true
set df_basis_guess true
set puream true
banner('ITEM 8')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type pk
set puream false
banner('ITEM 9')
energy('scf')
clean()
set scf scf_type pk
set basis_guess true
set df_basis_guess true
set puream false
banner('ITEM 10')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
set puream false
banner('ITEM 11')
energy('scf')
clean()
set scf scf_type df
set basis_guess true
set df_basis_guess true
set puream false
banner('ITEM 12')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()