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Originally posted by gujing136 at 2011-07-25 14:00:51:
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Originally posted by pwzhou at 2011-07-25 14:41:08:
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Originally posted by gujing136 at 2011-07-25 15:18:48:
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Originally posted by pwzhou at 2011-07-25 16:32:50:
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%chk=chla-jifatai-TDb3lyp-6-311g++2d2p-20110723
%mem=1024mb
%nprocl=4
%nproc=2
# b3lyp/6-311++g(2d,2p)  TD(root=1,triplets,NStates=10)




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The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
SCF Done:  E(RB3LYP) =  -1418.98892347     A.U. after   16 cycles
             Convg  =    0.6409D-08             -V/T =  2.0039
ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation:    35   965
NBasis=   978 NAE=   104 NBE=   104 NFC=    34 NFV=     0
NROrb=    931 NOA=    70 NOB=    70 NVA=   861 NVB=   861

**** Warning!!: The largest alpha MO coefficient is  0.12685400D+03


**** Warning!!: The smallest alpha delta epsilon is  0.89347157D-01

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gujing136(½ð±Ò+10): лл´óÏÀ 2011-07-25 18:16:25
Сºì¶¹(½ð±Ò+3): лл½»Á÷ 2011-07-25 22:32:07
gujing136(½ð±Ò+15): È«²¿¸øÄã°É¡­¡­´óÏÀ£¬Ð»Ð»ÄãÁË¡­¡­ 2011-07-26 09:33:39
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Originally posted by gujing136 at 2011-07-25 16:55:34:
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%chk=chla-jifatai-TDb3lyp-6-311g++2d2p-20110723
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# b3lyp/6-311++g(2d,2p)  TD(root=1,triplets,NStates=10)




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Originally posted by pwzhou at 2011-07-25 17:50:35:
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