diff --git a/ccinput/calculation.py b/ccinput/calculation.py index 5a70ad8..42942fe 100644 --- a/ccinput/calculation.py +++ b/ccinput/calculation.py @@ -190,6 +190,11 @@ def __init__( ) if self.solvation_radii.strip() == "": warn("No solvation radii specified; using default radii") + + if "counterpoise" in specifications.lower(): + raise InvalidParameter( + "Counterpoise calculations are not compatible with implicit solvation" + ) else: self.solvation_model = "" self.solvation_radii = "" diff --git a/ccinput/packages/gaussian.py b/ccinput/packages/gaussian.py index 0401ada..29000c4 100644 --- a/ccinput/packages/gaussian.py +++ b/ccinput/packages/gaussian.py @@ -291,8 +291,6 @@ def handle_xyz(self): lines = [i + "\n" for i in clean_xyz(self.calc.xyz).split("\n") if i != ""] # If counterpoise correction is the option, modify xyz corresponding to fragments if self.calc.fragments != None: - print(self.calc.fragments) - print(type(self.calc.fragments)) lines = add_fragments_xyz(lines, self.calc.fragments) self.xyz_structure = "".join(lines) diff --git a/ccinput/tests/test_gaussian.py b/ccinput/tests/test_gaussian.py index 234ae28..19c0a16 100644 --- a/ccinput/tests/test_gaussian.py +++ b/ccinput/tests/test_gaussian.py @@ -3874,7 +3874,6 @@ def test_sp_HF_CP_2(self): O(Fragment=2) 0.62360000 0.07990000 1.25870000 H(Fragment=2) 0.94410000 0.53240000 2.04240000 - """ self.assertTrue(self.is_equivalent(REF, inp.input_file)) @@ -3912,3 +3911,22 @@ def test_sp_HF_CP_wrong_start_num(self): with self.assertRaises(InvalidParameter): self.generate_calculation(**params) + + def test_sp_HF_CP_solvation_invalid(self): + params = { + "nproc": 8, + "mem": "10000MB", + "type": "Single-Point Energy", + "file": "ethanol.xyz", + "software": "Gaussian", + "method": "HF", + "basis_set": "3-21G", + "charge": "0", + "specifications": "counterpoise=4 ", + "fragments": "1,1,2,2,2,3,4,4,4", + "solvent": "dichloromethane", + "solvation_model": "PCM", + } + + with self.assertRaises(InvalidParameter): + self.generate_calculation(**params) diff --git a/docs/source/overview.rst b/docs/source/overview.rst index 5b24378..0255326 100644 --- a/docs/source/overview.rst +++ b/docs/source/overview.rst @@ -95,7 +95,7 @@ Custom basis sets yes yes n.a. Density fitting yes yes n.a. Custom additional keywords yes yes yes Dispersion corrections yes yes yes [4]_ -Counter-poise correction no no yes [4]_ +Counter-poise correction yes no yes [4]_ =============================== ============ =========== =========