A General SCF Theory
Π΄Π΅ΠΊ. 2012β―Π³. Β· Lecture Notes in Chemistry ΠΠ½ΠΈΠ³Π°Β 5 Β· Springer Science & Business Media
ΠΠ»Π΅ΠΊΡΡΠΎΠ½Π½Π°Ρ ΠΊΠ½ΠΈΠ³Π°
210
ΠΠΎΠ»ΠΈΡΠ΅ΡΡΠ²ΠΎ ΡΡΡΠ°Π½ΠΈΡ
reportΠΡΠ΅Π½ΠΊΠΈ ΠΈ ΠΎΡΠ·ΡΠ²Ρ Π½Π΅ ΠΏΡΠΎΠ²Π΅ΡΠ΅Π½Ρ. ΠΠΎΠ΄ΡΠΎΠ±Π½Π΅Π΅β¦
ΠΠ± ΡΠ»Π΅ΠΊΡΡΠΎΠ½Π½ΠΎΠΉ ΠΊΠ½ΠΈΠ³Π΅
We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx imate limits of the theory.
ΠΡΠ΅Π½ΠΈΡΠ΅ ΡΠ»Π΅ΠΊΡΡΠΎΠ½Π½ΡΡ ΠΊΠ½ΠΈΠ³Ρ
ΠΠΎΠ΄Π΅Π»ΠΈΡΠ΅ΡΡ Ρ Π½Π°ΠΌΠΈ ΡΠ²ΠΎΠΈΠΌ ΠΌΠ½Π΅Π½ΠΈΠ΅ΠΌ.
ΠΠ΄Π΅ ΡΠΈΡΠ°ΡΡ ΠΊΠ½ΠΈΠ³ΠΈ
Π‘ΠΌΠ°ΡΡΡΠΎΠ½Ρ ΠΈ ΠΏΠ»Π°Π½ΡΠ΅ΡΡ
Π£ΡΡΠ°Π½ΠΎΠ²ΠΈΡΠ΅ ΠΏΡΠΈΠ»ΠΎΠΆΠ΅Π½ΠΈΠ΅ Google Play ΠΠ½ΠΈΠ³ΠΈ Π΄Π»Ρ Android ΠΈΠ»ΠΈ iPad/iPhone. ΠΠ½ΠΎ ΡΠΈΠ½Ρ
ΡΠΎΠ½ΠΈΠ·ΠΈΡΡΠ΅ΡΡΡ Ρ Π²Π°ΡΠΈΠΌ Π°ΠΊΠΊΠ°ΡΠ½ΡΠΎΠΌ Π°Π²ΡΠΎΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈ, ΠΈ Π²Ρ ΡΠΌΠΎΠΆΠ΅ΡΠ΅ ΡΠΈΡΠ°ΡΡ Π»ΡΠ±ΠΈΠΌΡΠ΅ ΠΊΠ½ΠΈΠ³ΠΈ ΠΎΠ½Π»Π°ΠΉΠ½ ΠΈ ΠΎΡΠ»Π°ΠΉΠ½ Π³Π΄Π΅ ΡΠ³ΠΎΠ΄Π½ΠΎ.
ΠΠΎΡΡΠ±ΡΠΊΠΈ ΠΈ Π½Π°ΡΡΠΎΠ»ΡΠ½ΡΠ΅ ΠΊΠΎΠΌΠΏΡΡΡΠ΅ΡΡ
Π‘Π»ΡΡΠ°ΠΉΡΠ΅ Π°ΡΠ΄ΠΈΠΎΠΊΠ½ΠΈΠ³ΠΈ ΠΈΠ· Google Play Π² Π²Π΅Π±-Π±ΡΠ°ΡΠ·Π΅ΡΠ΅ Π½Π° ΠΊΠΎΠΌΠΏΡΡΡΠ΅ΡΠ΅.
Π£ΡΡΡΠΎΠΉΡΡΠ²Π° Π΄Π»Ρ ΡΡΠ΅Π½ΠΈΡ ΠΊΠ½ΠΈΠ³
Π§ΡΠΎΠ±Ρ ΠΎΡΠΊΡΡΡΡ ΠΊΠ½ΠΈΠ³Ρ Π½Π° ΡΠ°ΠΊΠΎΠΌ ΡΡΡΡΠΎΠΉΡΡΠ²Π΅ Π΄Π»Ρ ΡΡΠ΅Π½ΠΈΡ, ΠΊΠ°ΠΊ Kobo, ΡΠΊΠ°ΡΠ°ΠΉΡΠ΅ ΡΠ°ΠΉΠ» ΠΈ Π΄ΠΎΠ±Π°Π²ΡΡΠ΅ Π΅Π³ΠΎ Π½Π° ΡΡΡΡΠΎΠΉΡΡΠ²ΠΎ. ΠΠΎΠ΄ΡΠΎΠ±Π½ΡΠ΅ ΠΈΠ½ΡΡΡΡΠΊΡΠΈΠΈ ΠΌΠΎΠΆΠ½ΠΎ Π½Π°ΠΉΡΠΈ Π² Π‘ΠΏΡΠ°Π²ΠΎΡΠ½ΠΎΠΌ ΡΠ΅Π½ΡΡΠ΅.
