[½»Á÷] ¡¾×ÊÔ´¡¿ÇóÖúÒ»¸ö¹ØÓÚµ¥µãÄܵÄÎÊÌâ

Originally posted by zhx2134 at 2010-12-30 09:26:38:
Ïò¸÷λ³Ï¿ÒµÄÇë½ÌÒ»¸öÎÊÌâ,ÎÒÏÖÔÚÓÃCCSD(T)/6-311+G(d,p)ÔÚËãÒ»¸ö·Ö×ӵĵ¥µãÄÜ,Õâ¸ö·Ö×ӵĽṹÊÇÓÃB3LYP/6-31G(d)ÓÅ»¯¹ýµÄ,ÒòΪCCSD(T)²»ÄÜ×öfreq,¶øÎÒÓÖÏë½øÐÐÁãµãÄܵÄÐÞÕý,ÇëÎÊÎÒÓ¦¸ÃÔõô×öÄØ?Çë´ó¼Ò°ïæ½â¾öÒ»ÏÂ.

Originally posted by sculhf at 2010-12-30 10:01:53:

CCSD(T)²»ÄÜ×öfreq?
˭˵µÄ£¿
ÄãÊÔ¹ýÂð

Originally posted by zhx2134 at 2010-12-30 10:15:02:

ÊÔ¹ýÁË,Èç¹û¼ÓÉÏfreqµÄ»°,½»ÔÚ·þÎñÆ÷ÉϵÄ×÷Òµ¾Í²»ÄÜËã,×Ô¶¯Í£ÏÂÀ´.Èç¹û²»¼ÓfreqÖ»ËãspµÄ»°¾Í¿ÉÒÔËãµÄ.ÎÒÓõÄÊÇgaussian 03

Originally posted by sculhf at 2010-12-30 10:19:42:

»òÐíÄãÌåϵ̫´óÁË

Originally posted by zhx2134 at 2010-12-30 10:23:22:

лл»Ø¸´£¬Ìåϵ²»´ó£¬¾ÍÊÇSiCl4µÄÒ»¸ö½á¹¹

Originally posted by zhx2134 at 2010-12-30 09:26:38:
Ïò¸÷λ³Ï¿ÒµÄÇë½ÌÒ»¸öÎÊÌâ,ÎÒÏÖÔÚÓÃCCSD(T)/6-311+G(d,p)ÔÚËãÒ»¸ö·Ö×ӵĵ¥µãÄÜ,Õâ¸ö·Ö×ӵĽṹÊÇÓÃB3LYP/6-31G(d)ÓÅ»¯¹ýµÄ,ÒòΪCCSD(T)²»ÄÜ×öfreq,¶øÎÒÓÖÏë½øÐÐÁãµãÄܵÄÐÞÕý,ÇëÎÊÎÒÓ¦¸ÃÔõô×öÄØ?Çë´ó¼Ò°ïæ½â¾öÒ»ÏÂ.

Originally posted by sculhf at 2010-12-30 10:34:57:

%chk=NaCl2-
%mem=40MW
# opt freq CCSD(T)/6-311+g* geom=connectivity

NaCl2

-1 1
Na
Cl                 1              B1
Cl                 1              B2    2              A1

  ...

Originally posted by zhx2134 at 2010-12-30 12:33:03:

·Ç³£¸ÐлÄÜÕâôÄÍÐĵĻظ´ÎÒµÄÌû×Ó£¬ÎÒ°ÑÎÒµÄÊäÈëÎļþÌûÉÏÀ´£¬ÊÇÕâÑùµÄ
%chk=SiH4.chk
%mem=2GB
%nproc=4
#p CCSD(T)/6-311++G(d,p) sp freq test

Title Card Required

0 1
Si                 0.0 ...

Originally posted by lingznpmg at 2010-12-30 22:09:40:
ÓкöàÎÄÏ×É϶¼ÊÇÏÈÓõͻù×飨ÈçB3LYP/6-31G(d)£©ÓÅ»¯²¢×÷ƵÂÊ·ÖÎöµÃµ½ÁãµãÄÜУÕýÊýÖµ£¬È»ºóÓø߻ù×飨ÈçCCSD(T)/6-311+G(d,p)£©ËãÒ»¸ö·Ö×ӵĵ¥µãÄÜ,È»ºó¼ÓÉÏÓõͻù×éËãµÄÁãµãÄÜÀ´Ð£ÕýµÄ¡£Â¥Ö÷¿ÉÒÔÕÒÀàËƵÄÎÄÏ׿´ ...