diff --git a/gaussianparser/parser_gaussian.py b/gaussianparser/parser_gaussian.py index c8167b5f45fae14d8b2ade989780fcee56e6c4e9..501357c5fc8611d13ac7494445ba637523326c2d 100644 --- a/gaussianparser/parser_gaussian.py +++ b/gaussianparser/parser_gaussian.py @@ -904,9 +904,12 @@ class GaussianParserContext(object): 'RHF': [{'name': 'HF_RHF_X'}], 'UHF': [{'name': 'HF_UHF_X'}], 'ROHF': [{'name': 'HF_ROHF_X'}], + 'CC': [{'name': 'HF_CCD'}], + 'QCID': [{'name': 'HF_CCD'}], 'CCD': [{'name': 'HF_CCD'}], 'CCSD': [{'name': 'HF_CCSD'}], 'CCSD(T)': [{'name': 'HF_CCSD(T)'}], + 'CCSD-T': [{'name': 'HF_CCSD(T)'}], 'CI': [{'name': 'HF_CI'}], 'CID': [{'name': 'HF_CID'}], 'CISD': [{'name': 'HF_CISD'}], @@ -1007,11 +1010,14 @@ class GaussianParserContext(object): 'CIS': [{'name': 'CIS'}], 'BD': [{'name': 'BD'}], 'BD(T)': [{'name': 'BD(T)'}], + 'CC': [{'name': 'CCD'}], + 'QCID': [{'name': 'CCD'}], 'CCD': [{'name': 'CCD'}], 'CCSD': [{'name': 'CCSD'}], 'EOMCCSD': [{'name': 'EOMCCSD'}], 'QCISD': [{'name': 'QCISD'}], 'CCSD(T)': [{'name': 'CCSD(T)'}], + 'CCSD-T': [{'name': 'CCSD(T)'}], 'QCISD(T)': [{'name': 'QCISD(T)'}], 'QCISD(TQ)': [{'name': 'QCISD(TQ)'}], 'MP2': [{'name': 'MP2'}], @@ -1151,6 +1157,7 @@ class GaussianParserContext(object): print("\n\n## x_gaussian_hf_detect" , section['x_gaussian_hf_detect']) # # DEBUG: for x in method1.split(): method2 = str(x) + method2 = method2.split('=')[0] # remove options, if present if method2 != 'RHF' and method2 != 'UHF' and method2 != 'ROHF' and method2 != 'UFF': if (method2[0] == 'R' and method2[0:2] != 'RO') or method2[0] == 'U': methodprefix = method2[0] @@ -1293,6 +1300,9 @@ class GaussianParserContext(object): for x in method1: method2 = str(x) method2 = method2.upper() + method2 = method2.split('=')[0] # remove options, if present + if tmk_debug: # tmk: + print("##---\n## method2: ", method2) if method2 != 'RHF' and method2 != 'UHF' and method2 != 'ROHF' and method2 != 'UFF': if (method2[0] == 'R' and method2[0:2] != 'RO') or method2[0] == 'U': methodprefix = method2[0] @@ -1391,7 +1401,7 @@ class GaussianParserContext(object): # functionals where hybrid_xc_coeff are written if tmk_debug: # DEBUG: - print("\n## xc: {}\n" .format(xc)) + print("\n########\n## xc: {}\n" .format(xc)) print("\n## x_gaussian_hf_detect_2" , section['x_gaussian_hf_detect']) #print("## scfcharacter:", self.scfcharacter)