Analytic UHF-CCSD(T) second derivatives: Implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS

Theoretical Chemistry Accounts

Volumn 100, Issue 1-4, 1998, Pages 5-11

  Szalay, Péter G ^a,c   Gauss, Jürgen ^a   Stanton, John F ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Analytic second derivatives; Coupled cluster theory; High spin open shell systems; Renner teller effect; Vibration rotation interaction constants

Indexed keywords

EID: 0032429407     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050360     Document Type: Article

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39. To judge the accuracy of the CCSD(T) calculation, we have also carried out calculations for NCO at the CCSD level using the TZ2P basis. While geometrical parameters and harmonic frequencies show the usual trends (compare Table 1), effects of triple excitations on the calculated vibration-rotation interaction constants are small
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