We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
1 parent 37066ba commit fff2c90Copy full SHA for fff2c90
doc/users/schema_input.json
@@ -101,6 +101,7 @@
101
"zeta": int, # Zeta quality for AO basis
102
"method": string, # Name of method for initial energy
103
"localize": bool, # Use localized orbitals
104
+ "rotate": bool, # Rotate orbitals in initial guess
105
"restricted": bool, # Use spin restricted orbitals
106
"relativity": string, # Name of relativistic method
107
"screen": float, # Screening used in GTO evaluations
0 commit comments