diff --git a/README.md b/README.md index d620bbc..87f2140 100644 --- a/README.md +++ b/README.md @@ -31,7 +31,18 @@ When doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the file and then do the CAS in a second calculation. -### Molpro +### GAMESS-US + +For MCSCF calculations, first compute the MCSCF single-point wave function with +the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in +the GAMESS input file, and run a single-point GUGA CI calculation with the +following keywords: + +* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients +* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants +* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals + +### Molpro (deprecated) * `print, basis;` : Needed to read the AO basis set * `gprint,orbital;` : Needed to read the MOs @@ -44,17 +55,6 @@ orbitals using the `orbprint` keyword, and to use the same spin multiplicity and charge between the RHF and the CAS. -### GAMESS-US - -For MCSCF calculations, first compute the MCSCF single-point wave function with -the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in -the GAMESS input file, and run a single-point GUGA CI calculation with the -following keywords: - -* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients -* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants -* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals - # Debugging Any module can be run as an stand-alone executable. For example: diff --git a/resultsFile/Modules/gaussianFile.py b/resultsFile/Modules/gaussianFile.py index d199ad2..fc4a35a 100755 --- a/resultsFile/Modules/gaussianFile.py +++ b/resultsFile/Modules/gaussianFile.py @@ -362,6 +362,10 @@ class gaussianFile(resultsFile.resultsFileX): try: self.find_next_string("AO basis set") pos = self._pos + if "in the form of general" in self.text[pos]: + self._pos += 1 + self.find_next_string("AO basis set") + pos = self._pos except IndexError: return None try: diff --git a/setup.py b/setup.py index e2a6320..171221f 100755 --- a/setup.py +++ b/setup.py @@ -33,20 +33,20 @@ with open("README.md", "r") as fh: setuptools.setup( name="resultsFile", - version='2.0', + version='2.1', author="Anthony Scemama", author_email="scemama@irsamc.ups-tlse.fr", description="Module for reading output files of quantum chemistry codes.", long_description=long_description, long_description_content_type="text/markdown", url="https://gitlab.com/scemama/resultsFile", - download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz", + download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.1/resultsFile-v2.1.tar.gz", packages=setuptools.find_packages(), classifiers=[ "Programming Language :: Python :: 3", "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)", "Operating System :: POSIX :: Linux", ], - keywords = ['quantum chemistry', 'GAMESS', 'Gaussian', 'Molpro'], + keywords = ['quantum chemistry', 'GAMESS', 'Gaussian' ], )