Add TSFREQ calculation type

ccinput/constants.py

@@ -19,6 +19,7 @@ class CalcType(Enum):
     CONSTR_CONF_SEARCH = 15
 
     OPTFREQ = 20
+    TSFREQ = 21
 
 
 ATOMIC_NUMBER = {}
@@ -118,6 +119,7 @@ class CalcType(Enum):
         "mos",
     ],
     CalcType.OPTFREQ: ["Opt+Freq Calculation", "optfreq", "opt+freq"],
+    CalcType.TSFREQ: ["TS+Freq Calculation", "tsfreq", "ts+freq"],
     CalcType.CONF_SEARCH: [
         "Conformational Search",
         "conformersearch",

ccinput/packages/gaussian.py

@@ -41,6 +41,7 @@ class GaussianCalculation:
         CalcType.UVVIS: ["td"],
         CalcType.UVVIS_TDA: ["tda"],
         CalcType.OPTFREQ: ["opt", "freq"],
+        CalcType.TSFREQ: ["opt", "freq"],
     }
 
     # Get a set of all unique calculation keywords

ccinput/packages/nwchem.py

@@ -56,6 +56,7 @@ class NWChemCalculation:
         CalcType.NMR: ["property"],
         CalcType.SP: ["energy"],
         CalcType.OPTFREQ: ["optimize", "freq"],
+        CalcType.TSFREQ: ["optimize", "freq"],
         CalcType.MEP: ["neb ignore"],
     }
 
@@ -280,6 +281,7 @@ def add_option(self, key, option):
                     CalcType.OPT,
                     CalcType.TS,
                     CalcType.OPTFREQ,
+                    CalcType.TSFREQ,
                 ]
             ):
                 if self.calculation_block == "":
@@ -291,7 +293,7 @@ def add_option(self, key, option):
                 if self.calculation_block == "":
                     self.calculation_block += f"\n freq \n"
                 self.calculation_block += f"{command} \n"
-            elif block_name == "freq" and self.calc.type == CalcType.OPTFREQ:
+            elif block_name == "freq" and self.calc.type in [CalcType.OPTFREQ, CalcType.TSFREQ]:
                 temp += f"{command} \n"
             elif (
                 block_name in ["neb", "string", "fsm", "mep"]

ccinput/packages/orca.py

@@ -56,6 +56,7 @@ class OrcaCalculation:
         CalcType.UVVIS,
         CalcType.MO,
         CalcType.OPTFREQ,
+        CalcType.TSFREQ,
     ]
 
     def __init__(self, calc):
@@ -142,6 +143,10 @@ def handle_command(self):
             self.command_line = "OPT "
         elif self.calc.type == CalcType.OPTFREQ:
             self.command_line = "OPT FREQ "
+        elif self.calc.type == CalcType.TSFREQ:
+            self.command_line = "OPTTS FREQ "
+            if self.calc.parameters.theory_level != "xtb":
+                self.add_to_block("geom", ["Calc_Hess true"])
         elif self.calc.type == CalcType.TS:
             self.command_line = "OPTTS "
             if self.calc.parameters.theory_level != "xtb":

ccinput/packages/psi4.py

@@ -35,6 +35,7 @@ class Psi4Calculation:
         CalcType.FREQ: ["freq", "frequency", "frequencies"],
         # CalcType.TS,
         CalcType.OPTFREQ: ["Opt+Freq Calculation", "optfreq", "opt+freq"],
+        CalcType.TSFREQ: ["TS+Freq Calculation", "tsfreq", "ts+freq"],
     }
 
     def __init__(self, calc: Calculation):
@@ -250,6 +251,34 @@ def handle_command(self):
                 calc_type["freq"], method, basis_set, specifications=freq_specs
             )
             self.command_line += f"{cmls_opt}\n{cmls_freqs}"
+        elif self.calc.type == CalcType.TSFREQ:
+            multi_specs = self.convert_multispecs_to_dictionary()
+            calc_type = {"freq": "frequencies", "ts": "ts"}
+            ts_specs = None
+            freq_specs = None
+
+            if "ts" in multi_specs:
+                ts_specs = str("")
+                ts_specs += self.handle_specifications(multi_specs["ts"])
+            if "freq" in multi_specs:
+                freq_specs = str("")
+                freq_specs += self.handle_specifications(multi_specs["freq"])
+            elif "ts" not in multi_specs:
+                ts_specs = None
+            elif "freq" not in multi_specs:
+                freq_specs = None
+            else:
+                raise InvalidParameter(
+                    f"Keys in {multi_specs.keys()} not valid for {self.calc.type} type of calculation"
+                )
+
+            cmls_ts = self.create_command_line_string(
+                calc_type["ts"], method, basis_set, specifications=ts_specs
+            )
+            cmls_freqs = self.create_command_line_string(
+                calc_type["freq"], method, basis_set, specifications=freq_specs
+            )
+            self.command_line += f"{cmls_ts}\n{cmls_freqs}"
         else:
             raise UnimplementedError(
                 f"Calculation Type {self.calc.type} not implemented yet for psi4"

ccinput/packages/xtb.py

@@ -13,6 +13,7 @@ class XtbCalculation:
         CalcType.SP: "xtb",
         CalcType.UVVIS_TDA: "stda",
         CalcType.OPTFREQ: "xtb",
+        CalcType.TSFREQ: "xtb",
         CalcType.CONF_SEARCH: "crest",
         CalcType.CONSTR_CONF_SEARCH: "crest",
     }
@@ -323,6 +324,8 @@ def handle_command(self):
             self.main_command += "--opt "
         elif self.calc.type == CalcType.OPTFREQ:
             self.main_command = "--ohess "  # Not sure if the tightness will be parsed
+        elif self.calc.type == CalcType.TSFREQ:
+            self.main_command = "--ohess "  # Same as OPTFREQ for xtb
         elif self.calc.type == CalcType.CONSTR_CONF_SEARCH:
             self.main_command += f"-cinp {aux_input} "
         elif self.calc.type == CalcType.CONSTR_OPT: