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ÓÃgaussian09¼ÆËãÒÒÈ©·Ö×ÓÔÚÒÒ´¼ÈÜÒºÖеÄÓ«¹â¹âÆ×¡£¸ù¾ÝÊֲᣬһ¹²·Ö³É7¸ö²½Ö裬http://www.gaussian.com/g_tech/g_ur/k_scrf.htm µ«ÊǼÆËãµ½µÚÁù²½³öÁËÎÊÌâ¡£ ÊäÈëÎļþÈçÏ£º %chk=06-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Acetaldehyde emission state-specific solvation at first excited state optimized geometry 0 1 NonEq=write ³ö´íÐÅÏ¢£º PCMU: Requested matrix not present on file. Error termination via Lnk1e in /public/g09/l601.exe Çë½Ì´ó¼Ò£¬ÈçºÎ½â¾öÕâ¸öÎÊÌâÄØ£¿ лл£¡ |
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È¥µôStateSpecificÕâ¸ö¹Ø¼ü×Ö,ºÃÏñÄÜͨ¹ý,²»ÖªÔÒò.¿ÉÒԲο¼Ç°ÃæµÄ¼¸²½. Õâ¸öÀý×ÓºÃÏñÓÐÎÊÌâ [ Last edited by tephoon78 on 2011-1-26 at 14:46 ] |
2Â¥2011-01-24 14:30:26
3Â¥2011-01-24 16:18:28
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4Â¥2011-01-25 09:24:00
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
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tandz(½ð±Ò+1):лл²ÎÓë
zhou2009: 2011-01-26 16:06:12
tandz(½ð±Ò+1):лл²ÎÓë
zhou2009: 2011-01-26 16:06:12
|
Ç뽫StateSpecific¹Ø¼ü´Ê¸ÄΪExternalIteration£¬Õâ¸öÊÇGaussian 09µÄÒ»¸öBUG£¬ÎÒרÃÅдÐÅÎʹýGaussian¹«Ë¾£¬Õâ¸öBUGÔÚB01ÖÐÒѾÐÞÕý£¬µ«ÊÇÔÚA01ºÍA02Öж¼´æÔÚ£¬ËùÒÔÄãÐèÒª°ÑÕâ¸öÀý×ÓÖÐËùÓеÄStateSpecific¸ÄΪExternalIteration£¬ÕâÁ½¸ö¹Ø¼ü´Ê×÷ÓÃÊÇÒ»ÑùµÄ£¬ÔÚB01ÖÐʹÓÃÕâÁ½¸ö¹Ø¼ü´ÊµÄ½á¹ûÊÇÒ»Öµģ¬µ«ÊÇÔÚA01ÖкÍA02ÖÐʹÓÃStateSpecific£¬¼´±ãÄܵõ½½á¹û£¬±ÈÈçÕâ¸öÀý×ÓÖмÆËãÎüÊÕ¹âÆ×ÄÇÒ»²½£¬Æä½á¹ûÒ²ÊÇ´íµÄ£¬Ëü½ö½öËãÁËÕæÕýµÄStateSpecificÖеĵÚÒ»²½¶øÒÑ¡£ Gaussian¹«Ë¾µÄ»Ø¸´Óʼþ£º Thank you for your inquiry. The problem with the example shown in the manual is related to the "StateSpecific" option. Unfortunately, the "StateSpecific" option was connected incorrectly in the current version of G09, but this will be fixed in the next minor revision. As a workaround, you can use the "ExternalIteration" option instead of the "StateSpecific" option (for both the state specific vertical excitation and the emission state specific solvation). The "ExternalIteration" option is a generalization of the "StateSpecific" option. So, please, try the example in the manual again with the only change of removing "StateSpecific" and adding "ExternalIteration" instead. For example, %nproc=16 %mem=2000mb %chk=06-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol,ExternalIteration,Read) Geom=Check Guess=Read Acetaldehyde emission state-specific solvation at first excited state optimized geometry 0 1 NonEq=write |
5Â¥2011-01-25 10:53:35
7Â¥2011-01-25 15:01:39
paperhunter
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8Â¥2011-01-25 15:18:40
yuanzhiqin.119
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11Â¥2011-01-25 15:35:05
12Â¥2011-01-25 15:56:57
|
ÄúÄܽâÊÍÒ»ÏÂÄǸöÀý×ӵĵÚ6²½ºÍµÚ7²½Âð? µÚ6²½±£´ænon-equilibriumÈܼÁЧӦ£¬µÚ7²½µÄB3lypÖ»ÊǼÆËãÄÜÁ¿µÄ,²»ÄÜÏñtd¼ÆËãÄÇÑù¸ø³ö·¢É䲨³¤,ÄÇÓ¦¸ÃÔõÑùµÃµ½·¢É䲨³¤ÄØ? Step 7: Emission to final ground state (part 2). Finally, we compute the ground state energy with non-equibrium solvation, at the excited state geometry and with the static solvation from the excited state. %chk=07-ac # B3LYP/6-31+G(d,p) SCRF=(Solvent=Ethanol,Read) Geom=Check Guess=Read Acetaldehyde: ground state non-equilibrium at excited state geometry. 0 1 NonEq=read |
14Â¥2011-01-26 14:56:41
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
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- ÔÚÏß: 316.9Сʱ
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tandz(½ð±Ò+1):лл²ÎÓë
tandz(½ð±Ò+1):лл²ÎÓë
|
ÏÂÃæÊÇGaussian¹«Ë¾¹ØÓÚ7²½¼ÆËãÖеÄÄÜÁ¿µÄÒ»¸ö¼ÆËãµÄ˵Ã÷£¬°üº¬ÁËÄãµÄÎÊÌâµÄ´ð°¸£¬¹©²Î¿¼£º Dear Dr. Zhou, As I was saying in my previous email, the "StateSpecific" option in G09 rev. A.02 is connected incorrectly and it is not producing the results that it is supposed to produce, so please do not use the "StateSpecific" option in G09 rev. A.02. For the absorption/emission example in solution, you need to use the "ExternalIteration" option instead, which does produce the correct results. If you follow the whole example given in the manual but correcting the inputs to have "ExternalIteration" instead of "StateSpecific", you should obtain the following results on each one of the 7 proposed jobs in the example: 1) Energy of ground state optimized geometry in solution: SCF Done: E(RB3LYP) = -153.851761719 A.U. after 1 cycles 2) Vertical excitation (absorption) to first excited state from Linear Response calculation in solution (using ground state optimized geometry from job 1): Excited State 1: Singlet-A" 4.3767 eV 283.28 nm f=0.0000 ... Total Energy, E(TD-HF/TD-KS) = -153.690919717 3) Vertical excitation (absorption) to first excited state from a non-equilibrium state-specific calculation (using "ExternalIteration" in solution (using ground state optimized geometry from job 1):SC-PCM: The total energy including the PCM contribution is -153.687679830 a.u. Taking the difference of this energy minus the ground state energy (job 1), the excitation energy is 277.69 nm. 4) Geometry optimization of first excited state in solution (Final energy): Excited State 1: Singlet-A 3.2076 eV 386.53 nm f=0.0014 ... Total Energy, E(TD-HF/TD-KS) = -153.705918841 5) Frequency calculation to confirm that the geometry optimized in job 4 is a stationary point, and a minimum in the potential energy surface of the excited state. 6) Energy of first excited state from a equilibrium state-specific calculation (using "ExternalIteration" in solution (using optimized geometry from job 4):SC-PCM: The total energy including the PCM contribution is -153.707151097 a.u. 7) Energy of ground state from a non-equilibrium calculation in solution (using first excited state optimized geometry from job 4 and its reaction field from job 6): SCF Done: E(RB3LYP) = -153.822029934 A.U. after 10 cycles The difference between these last two energies gives the vertical emission energy, which, in this case, is 396.62 nm. Please, let me know if you have any further questions, |
16Â¥2011-01-26 22:24:34
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
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- ½ð±Ò: 7551.4
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17Â¥2011-01-26 22:28:24
18Â¥2011-01-26 22:33:55
19Â¥2011-01-27 14:17:07
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20Â¥2011-03-24 17:58:20
21Â¥2011-03-24 19:14:36
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
- Ìû×Ó: 412
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22Â¥2011-03-24 19:30:21
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
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23Â¥2011-03-24 19:31:07
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24Â¥2011-03-25 11:21:29
pwzhou
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25Â¥2011-03-25 11:57:40
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in solution (using ground state optimized geometry from job 1):