title: Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer

authors: McMahon, Jordan D.

subjects: chemistry

abstract: We have investigated the slipped parallel and t-shaped structures of carbon dioxide dimer [(CO₂)₂] using both conventional and explicitly correlated coupled cluster methods, inclusive and exclusive of counterpoise (CP) correction. We have determined the geometry of both structures with conventional coupled cluster singles doubles and perturbative triples theory [CCSD(T)] and explicitly correlated cluster singles doubles and perturbative triples theory [CCSD(T)-F12b] at the complete basis set (CBS) limits using custom optimization routines. Consistent with previous investigations, we find that the slipped parallel structure corresponds to the global minimum and is 1.09 kJ mol⁻¹ lower in energy. For a given cardinal number, the optimized geometries and interaction energies of (CO₂)₂ obtained with the explicitly correlated CCSD(T)-F12b method are closer to the CBS limit than the corresponding conventional CCSD(T) results. Furthermore, the magnitude of basis set superposition error (BSSE) in the CCSD(T)-F12b optimized geometries and interaction energies is appreciably smaller than the magnitude of BSSE in the conventional CCSD(T) results. We decompose the CCSD(T) and CCSD(T)-F12b interaction energies into the constituent HF or HF CABS, CCSD or CCSD-F12b, and (T) contributions. We find that the complementary auxiliary basis set (CABS) singles correction and the F12b approximation significantly reduce the magnitude of BSSE at the HF and CCSD levels of theory, respectively. For a given cardinal number, we find that non-CP corrected, unscaled triples CCSD(T)-F12b/VXZ-F12 interaction energies are in overall best agreement with the CBS limit.

text: Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer We have investigated the slipped parallel and t-shaped structures of carbon dioxide dimer [(CO₂)₂] using both conventional and explicitly correlated coupled cluster methods, inclusive and exclusive of counterpoise (CP) correction. We have determined the geometry of both structures with conventional coupled cluster singles doubles and perturbative triples theory [CCSD(T)] and explicitly correlated cluster singles doubles and perturbative triples theory [CCSD(T)-F12b] at the complete basis set (CBS) limits using custom optimization routines. Consistent with previous investigations, we find that the slipped parallel structure corresponds to the global minimum and is 1.09 kJ mol⁻¹ lower in energy. For a given cardinal number, the optimized geometries and interaction energies of (CO₂)₂ obtained with the explicitly correlated CCSD(T)-F12b method are closer to the CBS limit than the corresponding conventional CCSD(T) results. Furthermore, the magnitude of basis set superposition error (BSSE) in the CCSD(T)-F12b optimized geometries and interaction energies is appreciably smaller than the magnitude of BSSE in the conventional CCSD(T) results. We decompose the CCSD(T) and CCSD(T)-F12b interaction energies into the constituent HF or HF CABS, CCSD or CCSD-F12b, and (T) contributions. We find that the complementary auxiliary basis set (CABS) singles correction and the F12b approximation significantly reduce the magnitude of BSSE at the HF and CCSD levels of theory, respectively. For a given cardinal number, we find that non-CP corrected, unscaled triples CCSD(T)-F12b/VXZ-F12 interaction energies are in overall best agreement with the CBS limit.

year: 2011

title: The relationship among personality traits, job design characteristics and organizational commitment: An empirical study of organizations in China

authors: Cui, Chu

subjects: organizational commitment

abstract: The purpose of this research was to identify antecedents that would predict organizational commitment. One category of predictor was the “Big Five” personality traits (extraversion, conscientiousness, agreeableness, neuroticism and openness) and the other category included job design characteristics (skill variety, task identity, task significance, task autonomy, and task feedback). This research also investigated the association that demographic variables (job title, job tenure, organization tenure, age, gender and education) had with all major variables. A survey was completed by 142 participants of five Chinese organizations in Beijing, from the health/medical, banking, insurance, international business, and construction sectors. Agreeableness, openness and all job design characteristics were significantly correlated with affective commitment, whereas extraversion and agreeableness, neuroticism were related to continuance commitment. Regression analyses showed that agreeableness and openness were salient predictors of affective commitment. Agreeableness and neuroticism contributed significantly to continuance commitment. The conclusions are discussed in relation to their practical implications for organizations, and researchers, and the need for future research. The major implications from this research are that managers in organizations need to enrich employees’ job content to enhance their affective commitment, and keep in mind the links between some personality traits and continuance commitment. This study encourages future research to focus on doing more longitudinal cross-cultural studies in order to assess the generalizability of previous research findings.

text: The relationship among personality traits, job design characteristics and organizational commitment: An empirical study of organizations in China The purpose of this research was to identify antecedents that would predict organizational commitment. One category of predictor was the “Big Five” personality traits (extraversion, conscientiousness, agreeableness, neuroticism and openness) and the other category included job design characteristics (skill variety, task identity, task significance, task autonomy, and task feedback). This research also investigated the association that demographic variables (job title, job tenure, organization tenure, age, gender and education) had with all major variables. A survey was completed by 142 participants of five Chinese organizations in Beijing, from the health/medical, banking, insurance, international business, and construction sectors. Agreeableness, openness and all job design characteristics were significantly correlated with affective commitment, whereas extraversion and agreeableness, neuroticism were related to continuance commitment. Regression analyses showed that agreeableness and openness were salient predictors of affective commitment. Agreeableness and neuroticism contributed significantly to continuance commitment. The conclusions are discussed in relation to their practical implications for organizations, and researchers, and the need for future research. The major implications from this research are that managers in organizations need to enrich employees’ job content to enhance their affective commitment, and keep in mind the links between some personality traits and continuance commitment. This study encourages future research to focus on doing more longitudinal cross-cultural studies in order to assess the generalizability of previous research findings.

year: 2010

title: Tauira Rangatahi Numeracy and Literacy Programme: Apps in Numeracy and Literacy Research

authors: Calder, Nigel Stuart

subjects: Youth Guarantee

abstract: A key aspect of tertiary education undertaken by Te Wananga o Aotearoa (TWoA) is re-establishing engagement and success in the rangatahi space through meeting the literacy and numeracy demands for programmes at levels 1–3. TWoA has Youth Guarantee programmes that deliver introductory Sport and Leisure and Contemporary Māori Arts programmes with embedded literacy and numeracy. The purpose of this research project was to investigate tauira rangatahi attitudes towards literacy and numeracy development through the application of appropriate cultural capital in conjunction with contemporary digital technologies. The research examined the influence of iPad apps on the beliefs and attitudes of Youth Guarantee tauira towards numeracy and literacy.

text: Tauira Rangatahi Numeracy and Literacy Programme: Apps in Numeracy and Literacy Research A key aspect of tertiary education undertaken by Te Wananga o Aotearoa (TWoA) is re-establishing engagement and success in the rangatahi space through meeting the literacy and numeracy demands for programmes at levels 1–3. TWoA has Youth Guarantee programmes that deliver introductory Sport and Leisure and Contemporary Māori Arts programmes with embedded literacy and numeracy. The purpose of this research project was to investigate tauira rangatahi attitudes towards literacy and numeracy development through the application of appropriate cultural capital in conjunction with contemporary digital technologies. The research examined the influence of iPad apps on the beliefs and attitudes of Youth Guarantee tauira towards numeracy and literacy.

year: 2014