高斯计算
高斯计算出错，错误提示为：Range of M.O.s used for correlation: 1 162
NBasis= 162 NAE= 35 NBE= 35 NFC= 0 NFV= 0
NROrb= 162 NOA= 35 NOB= 35 NVA= 127 NVB= 127
**** Warning!!: The largest alpha MO coefficient is0.12013296D+02
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl=3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
NB too large for integers on this machine.
Error termination via Lnk1e in /home/users/jinnzh/gaussian09/g09/l1110.exe at Fri Jun1 16:53:03 2012.
Job cpu time:0 days0 hours 51 minutes 53.2 seconds.
File lengths (MBytes):RWF= 285 Int= 0 D2E= 0 Chk= 6 Scr= 1
这个问题在谷歌上找到的答案是：To my knowledge Gaussian does not do frequency calculations in PBC.
Their manual says nothing about this and I found that out when their support staff told me.
I would recommend using either Crystal (Gamma Point freqs only) or VASP if you've got access to those codes. Or else there's always PWSCF or Abinit which do have that capability.
译：高斯PBC模块并不能进行频率计算
:handshake
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