آشنایی با گوسین (Gaussian) و شناسایی حالت گذار آشنایی با گوسین (Gaussian) و شناسایی حالت گذار

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به‌عنوان ابزاری قدرتمند، سرعت و دقت کارها را فوق‌العاده افزایش داده و گذرگاه‌های صعب‌العبور علم را به شاهراه‌های هموار مبدل ساخته است، به همین دلیل در جهان کنونی آموزش و یادگیری علوم رایانه، یک ضرورت اجتناب‌ناپذیر است.\r","رایانه درعرصه علوم پایه، گام‌های بلندی برداشته است، نرم‌افزارهای متعددی در این راستا طراحی‌شده، که استفاده از آن‌ها انجام محاسبات را آسان‌تر کرده، و در بسیاری موارد پاسخگوی نیازمندی‌های بشر بوده است.\r","نرم‌افزار Gaussian یکی از چندین نرم‌افزاری است که وارد علوم پایه شده است .\r","Gaussian یک برنامه فورترن پیچیده است که می‌تواند تعدادی از خواص مولکول‌ها و واکنش‌ها شامل ساختارها و انرژی‌های مولکولی، انرژی‌ها و ساختارهای حالت گذار، انرژی‌های پیوند و واکنش، اوربیتال‌های مولکولی، ممان‌های چندقطبی، بارهای اتمی و پتانسیل‌های الکترواستاتیک، فرکانس‌های ارتعاشی، طیف‌های IR و رامان، خواص NMR، قطبش پذیری‌ها و فوق قطبش پذیری، خواص گرما شیمیایی، مسیرهای واکنش و... را پیش‌بینی کند. محاسبات بر روی سیستم‌ها در فاز گازی یا در محلول، و در حالت پایه یا در حالت برانگیخته انجام 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