Quantum mechanical calculations to chemical accuracy

Full configuraton-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the convergence of the atomic orbital (or so-called one-particle) basis set. These advances are discussed and some examples of the solution of chemical problems by quantum mechanical calculations are given to illustrate the accuracy of current techniques.     

Correlated responses from selection for income minus food cost in pullets on traits in older hens

1. After 5 generations of selection on income minus food cost between 21 and 40 weeks of age (SECR), a correlated genetic improvement of 14.5% and 16.3% of the base population mean could be observed for income minus food cost between 41 and 60 weeks (IF60) in two lines of laying hens. The total responses up to 60 weeks amounted to 17.2% and 17.3% of the base population mean. A heritability of 0.30 for IF60 and a genetic correlation of 0.61 between SECR and IF60 were estimated.

2. The correlated relative genetic responses for 5 traits of the period between 41 and 60 weeks of age for the two lines were: 4.3% and 5.2% in egg number, 5.8% and 7.4% in egg weight, 8.4% and 10.8% in egg mass, ‐2.7% and ‐0.6% in body weight at 60 weeks, and ‐5.2% and ‐6.3% in food efficiency.

3. The estimated heritabilities of these 5 traits from the whole data set were 0.36, 0.75, 0.34, 0.71 and 0.17. The estimated genetic correlations between SECR and the same 5 traits were 0.30, 0.46, 0.61, ‐0.22 and ‐0.49.

4. A high genetic correlation of income minus food cost with egg weight and a low one with egg number were found in pullets, but the relationships were reversed in older hens.     

The nutritional value of low lathyrogenic Lathyrus (Lathyrus sativus) for growing chicks

1. The feeding value of new low β‐N‐oxalyl‐amino‐L‐alanine (BOAA) lines of Lathyrus sativus (lathyrus) and the benefits of dehulling the seed or of pre‐adapting chicks to lathyrus‐based diets were examined in several experiments.

2. Chicks fed on diets containing 400 g/kg of the low (1.3 g BOAA/kg seed) and medium (2.2 g BOAA/kg seed) BOAA lines did not differ (P>0.05) in weight gain (WG) or in apparent fat and protein digestibilities compared to birds fed on a wheat‐based diet.

3. Consumption of 600 g low BOAA lathyrus/kg diet caused a slight, but significant (P< 0.05), decrease in WG. Food efficiency decreased as the amount of dietary lathyrus was increased, suggesting that lathyrus may contain an antinutritive factor(s) other than BOAA.

4. Removal of the hull (70 g hull/kg seed) from the seed did not affect chick performance (P> 0.05).

5. Pre‐adapting chicks for 7 d to diets containing up to 600 g medium line lathyrus/kg diet did not reduce the detrimental effects of the lathyrus.

6. Although dehulling and pre‐adaptation of chicks to lathyrus were not beneficial, the low and medium lines of lathyrus tested show potential for use in chick diets up to at least 400 g lathyrus/kg diet.