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vallen

Òø³æ (ÕýʽдÊÖ)

[ÇóÖú] ÓÃTDDFTÓÅ»¯¼¤·¢Ì¬ l914 ´íÎó£¬Ôõô½â¾ö°¡£¿

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CISAX:  IP=  2 NPass=   1 NMax=    20.
CISAX will form    20 AO SS matrices at one time.
NMat=    20 NSing=    20.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass=   1 NMax=    20.
CISAX will form    20 AO SS matrices at one time.
NMat=    20 NSing=    20.
No map to state      1
New state      2 was old state      1
Root      2 not converged, maximum delta is    0.577335540975719
New state      3 was old state      2
Root      3 not converged, maximum delta is    0.547515532456678
No map to state      4
New state      5 was old state      3
Root      5 not converged, maximum delta is    0.394197445552257
New state      6 was old state      4
Root      6 not converged, maximum delta is    0.365141856273230
No map to state      7
No map to state      8
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /home/lirui/g09/l914.exe at Tue Jun 21 08:45:40 2011.
Job cpu time:  1 days 20 hours 57 minutes 22.7 seconds.
File lengths (MBytes):  RWF=   2445 Int=      0 D2E=      0 Chk=    294 Scr=      1
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wuqijun1977

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by zhficcas at 2011-06-21 17:53:10:
ÊäÈëÎļþÖÐ, TD(nstate=N, root=M),N>M¶àһЩ, ÈçM=2, N¿ÉÒÔÉèΪ5,ÄãÊÔÊÔ.

ÄúºÃ£¬TDDFTÓÅ»¯µÚÒ»¼¤·¢Ì¬Ê±£¬ÀÏÊÇL914´íÎó£¬nstates¼Óµ½50Ò²²»ÐУ»À­³¤ÑõÔ­×Ó¼ü³¤ºó×ܳöÏÖl9999£¬ÄúÄܸøÎÒÖ¸µ¼ÏÂÂð£¿Ð»Ð»¡£
ÊäÈëÎļþ£º
%Chk=oa17-td-1ex2.chk
%mem=2000MB
%nproc=2
#p ub3lyp/6-31+g(d) td=(singlets,nstates=5,direct) opt

e1-td

0 2
C                  0.13430400    1.28970300   -0.34351300
C                 -1.31173600    1.26121300    0.17118400
C                 -2.05537900    0.00207700   -0.29843300
C                 -1.30867100   -1.27250700    0.11999400
C                  0.14509800   -1.26505200   -0.36726100
C                  0.93782400    0.02626800    0.07621600
H                 -3.07610100   -0.01097900    0.10530700
H                 -1.30021100    1.29291900    1.26930900
H                 -1.84054500    2.16224400   -0.16650700
H                  0.14146100    1.35738100   -1.44141800
H                  0.66469600    2.17018900    0.04056900
H                 -1.32362900   -1.36386800    1.21390000
H                 -1.81486700   -2.16161200   -0.27971300
H                  0.68889100   -2.14584400   -0.01041200
H                  0.18089700   -1.27507500   -1.46598000
H                 -2.15277500    0.02269400   -1.39541600
O                  1.06389169   -0.06342172    1.56821556
C                  2.34686900    0.01619000   -0.56332200
H                  2.91694800    0.88654600   -0.22164700
H                  2.88769900   -0.88994700   -0.27273300
H                  2.27389900    0.05323000   -1.65630100
4Â¥2011-06-27 07:41:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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zhficcas

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
gmy1990(½ð±Ò+1): 2011-06-21 18:02:12
vallen(½ð±Ò+3): 2011-06-23 16:08:06
ÊäÈëÎļþÖÐ, TD(nstate=N, root=M),N>M¶àһЩ, ÈçM=2, N¿ÉÒÔÉèΪ5,ÄãÊÔÊÔ.
2Â¥2011-06-21 17:53:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

vallen

Òø³æ (ÕýʽдÊÖ)

¸ÄÁË£¬»¹ÊDz»Ðа¡
3Â¥2011-06-22 17:09:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

daiyulan85

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by vallen at 2011-06-21 12:14:51:
´íÎóÈçÏÂ

CISAX:  IP=  2 NPass=   1 NMax=    20.
CISAX will form    20 AO SS matrices at one time.
NMat=    20 NSing=    20.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2  ...

Èç¹ûÄãµÄroot=1µÄ»°¿ÉÒÔÈ¥µô£¬Ä¬ÈÏΪ1£¬²¢ÔÚ£î£ó£ô£á£ô£å£óÇ°Ãæ¼ÓÉÏderectÊÔÊÔ£¬ÀýÈ磺td=(derect,nstates=N),»òÐí¹ÜÓÃ
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5Â¥2011-06-27 08:44:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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