Кимёда компьютер моделлаштириш нима?

45.Mopac калит сўзлари. Боғ тартибини ва энергиясини топишда ишлатиладиган калит сўзлар

WinMopac 7.21 va MOPAC2012 dasturlarida IQ yutilish sohalari input (Z-matrisa) fayliga quyidagi Mopac “kalit” so‘zlarini kiritish orqali hisoblanadi:

(Input fayl)

PM3 CHARGE=0 GNORM=0.1 FORCE SINGLET

Name: Aceton

MOPAC input file (Z-matrix) created by Alisher Eshimbetov

DFT) usullarida nazariy IQ-spektrlarni hisoblash mumkin. Noempirik hisoblash usulining RHF/6-31G basiz to‘plami Firefly/Gamess kalit so‘zlari yordamida asetonning nazariy IQ-spektri hisoblandi. Input faylda atomlar X, Y va Z koordinatalar o‘qida joylashishi (kartsian) ko‘rinishida keltirilgan:

! GAMESS (US) STYLE. Input created by MaSK (http://ccmsi.us/mask).

$SYSTEM $END

$CONTRL RUNTYP=HESSIAN SCFTYP=RHF COORD=UNIQUE $END

$BASIS GBASIS=N31 NGAUSS=6 $END

$SCF DIRSCF=.TRUE. FDIFF=.t. diis=.f. Soscf=.t. NCONV=8 $END

$force nvib=2 $end

$DATA