The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

References

• Lee , TJ and Scuseria , GE . 1995 . Achieving chemical accuracy with coupled-cluster theory Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy , Edited by: Langhoff , SR . 47 – 108 . Dordrecht : Kluwer Academic Publishers .
   Google Scholar
• Martin , JML , Lee , TJ and Taylor , PR . 1992 . J. Chem. Phys. , 97 : 8361
   Web of Science ®Google Scholar
• Martin , JML , Lee , TJ and Taylor , PR . 1993 . J. Mol. Spectrosc. , 160 : 105
   Web of Science ®Google Scholar
• Wong , AT and Bacskay , GB . 1993 . Mol. Phys. , 79 : 819
   Web of Science ®Google Scholar
• Lee , TJ , Martin , JML and Taylor , PR . 1995 . J. Chem. Phys. , 102 : 254
   Web of Science ®Google Scholar
• Császár , AG and Mills , IM . 1997 . Spectrochim. Acta , 53A : 1101
   Web of Science ®Google Scholar
• Koput , J and Peterson , KA . 2006 . J. Chem. Phys. , 125 : 044306
   PubMed Web of Science ®Google Scholar
• Lee , TJ and Rice , JE . 1988 . Chem. Phys. Lett. , 150 : 406
   Web of Science ®Google Scholar
• Rendell , AP , Lee , TJ and Komornicki , A . 1991 . Chem. Phys. Lett. , 178 : 462
   Web of Science ®Google Scholar
• Rendell , AP , Lee , TJ , Komornicki , A and Wilson , S . 1993 . Theor. Chim. Acta , 84 : 271
   Google Scholar
• Rendell , AP , Lee , TJ and Lindh , R . 1992 . Chem. Phys. Lett. , 194 : 84
   Web of Science ®Google Scholar
• Kobayashi , R and Rendell , AP . 1997 . Chem. Phys. Lett. , 265 : 1
   Web of Science ®Google Scholar
• Piecuch , P , Hirata , S , Kowalski , K , Fan , P-D and Windus , TL . 2006 . Int. J. Quantum Chem. , 106 : 79
   Web of Science ®Google Scholar
• Olson , RM , Bentz , JL , Kendall , RA , Schmidt , MW and Gordon , MS . 2007 . J. Chem. Theor. and Comp. , 3 : 1312
   Web of Science ®Google Scholar
• Janowski , T , Ford , AR and Pulay , P . 2007 . J. Chem. Theor. and Comp. , 3 : 1368
   PubMed Web of Science ®Google Scholar
• Rendell , AP and Lee , TJ . 1994 . J. Chem. Phys. , 101 : 400
   Web of Science ®Google Scholar
• Schutz , M and Manby , FR . 2003 . Phys. Chem. Chem. Phys. , 5 : 3349
   Web of Science ®Google Scholar
• Korona , T and Jeziorski , B . 2008 . J. Chem. Phys. , 128 : 144107
   PubMed Web of Science ®Google Scholar
• Aquilante , F , Pedersen , TB , Lindh , R , Roos , BO , Sanchez De Meras , A and Koch , H . 2008 . J. Chem. Phys. , 129 : 024113
   PubMed Web of Science ®Google Scholar
• Aquilante , F , Lindh , R and Bondo Pedersen , T . 2007 . J. Chem. Phys. , 127 : 114107
   PubMed Web of Science ®Google Scholar
• Hill , JG and Platts , JA . 2008 . J. Chem. Phys. , 128 : 044104
   PubMed Web of Science ®Google Scholar
• Schuurman , MS , Allen , WD and Schaefer , HF . 2005 . J. Comp. Chem. , 26 : 1106
   PubMed Web of Science ®Google Scholar
• Huang , X and Lee , TJ . 2008 . J. Chem. Phys. , 129 : 044312
   PubMed Web of Science ®Google Scholar
• Huang , X , Schwenke , DW and Lee , TJ . 2008 . J. Chem. Phys. , 129 : 214304
   PubMed Web of Science ®Google Scholar
• Lee , TJ and Rendell , AP . 1991 . J. Chem. Phys. , 94 : 6229
   Web of Science ®Google Scholar
• Vrtilek , JM , Gottlieb , CA and Thaddeus , P . 1987 . Astrophys. J. , 314 : 716
   Web of Science ®Google Scholar
• Reisenauer , HP , Maier , G , Riemann , A and Hoffmann , RW . 1984 . Angew. Chem. Int. , 23 : 641
   Web of Science ®Google Scholar
• Lee , TJ , Bunge , A and Schaefer , HF . 1985 . J. Am. Chem. Soc. , 107 : 137
   Web of Science ®Google Scholar
• Thaddeus , P , Vrtilek , JM and Gottlieb , CA . 1985 . Astrophys. J. , 299 : L63
   Web of Science ®Google Scholar
• Dateo , CE and Lee , TJ . 1997 . Spectrochim. Acta , 53A : 1065
   Web of Science ®Google Scholar
• Dunning Jr , TH . 1989 . J. Chem. Phys. , 90 : 1007
   Web of Science ®Google Scholar
• Vahtras , O , Almlöf , J and Feyereisen , M . 1993 . Chem. Phys. Lett. , 213 : 514
   Web of Science ®Google Scholar
• Beebe , NHF and Linderberg , J . 1977 . Int. J. Quantum Chem. , 12 : 683
   Web of Science ®Google Scholar
• Dunlap , BI , Connolly , JWD and Sabin , JR . 1979 . J. Chem. Phys. , 71 : 3396
   Web of Science ®Google Scholar
• Martin , JML and Taylor , PR . 1994 . Chem. Phys. Lett. , 225 : 473
   Web of Science ®Google Scholar
• TITAN is a set of electronic structure programs written by T.J. Lee, A.P. Rendell, and J.E. Rice
   Google Scholar
• Lindh , R , Ryu , U and Liu , B . 1991 . J. Chem. Phys. , 95 : 5889
   Web of Science ®Google Scholar
• J.F. Gaw, A. Willets, W.H. Green, and N.C. Handy; Modifications by J.M.L. Martin, SPECTRO version 3.0, 1996
   Google Scholar
• Mills , IM . 1972 . Molecular Spectroscopy–Modern Research , Edited by: Rao , KN and Mathews , CW . 115 London : Academic .
   Google Scholar
• Martin , JML , Lee , TJ , Taylor , PR and Francois , J-P . 1995 . J. Chem. Phys. , 103 : 2589
   Web of Science ®Google Scholar
• Martin , JML , Taylor , PR and Lee , TJ . 1997 . Chem. Phys. Lett. , 275 : 414
   Web of Science ®Google Scholar
• Moran , D , Simmonett , AC , Leach , FE , Allen , WD , Schleyer , PvR and Schaefer , HF . 2006 . J. Am. Chem. Soc. , 128 : 9342
   PubMed Web of Science ®Google Scholar
• Huang , JW and Graham , WRM . 1990 . J. Chem. Phys. , 93 : 1583
   Web of Science ®Google Scholar
• Bogey , M , Demuynck , C , Destombes , JL and Dubus , H . 1987 . J. Mol. Spectrosc. , 122 : 313
   Web of Science ®Google Scholar