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Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
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- ×¢²á: 2010-10-15
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°´ÕÕ˵Ã÷ÊéÉϼÆË㣬µ½µÚËIJ½µÄʱºò£¬Ã»ÓÐʹÓÃOPT=RCFC£¬¶øÖ±½ÓʹÓÃOPT¡£ÒòΪʹÓÃOPT=RCFCÎÞ·¨½øÐС£ÕâÒ»²½Ö®Ç°£¬¿´µÄHOMO£¬LUMO ¶¼ÊǶԳƵġ¤¡£ Step 1: Ground state geometry optimization and frequencies (equilibrium solvation). This is a standard Opt Freq calculation on the ground state including PCM equilibrium solvation. %chk=01-ac # B3LYP/6-31+G(d,p) Opt Freq SCRF=(Solvent=Ethanol) Acetaldehyde ground state 0 1 C C,1,RA X,2,1.,1,A O,2,RB,3,A,1,180.,0 X,1,1.,2,90.,3,0.,0 H,1,R1,2,A1,5,0.,0 H,1,R23,2,A23,5,B23,0 H,1,R23,2,A23,5,-B23,0 H,2,R4,1,A4,3,180.,0 RA=1.53643 RB=1.21718 R1=1.08516 R23=1.08688 R4=1.10433 A=62.1511 A1=110.51212 A23=109.88119 A4=114.26114 B23=120.56468 Step 2: Vertical excitation with linear response solvation. This is a TD-DFT calculation of the vertical excitation, therefore at the ground state equilibrium geometry, with the default solvation: linear response, non-equilibrium. We perform a single-point TD-DFT calculation, which defaults to non-equilibrium solvation. The results of this job will be used to identify which state or states are of interest and their ordering. These results give a reasonable description of the solvation of the excited state, but not quite as good as that from a state-specific solvation calculation. In this case, we see that the n->¦Ð* state is the first excited state. Next, we will use the state-specific method to produce a better description of the vertical excitation step. %chk=02-ac # B3LYP/6-31+G(d,p) TD=NStates=6 SCRF=(Solvent=Ethanol) Geom=Check Guess=Read Acetaldehyde: linear response vertical excited states 0 1 Step 3: State-specific solvation of the vertical excitation. This will require two job steps: first the ground state calculation is done, specifying NonEq=write in the PCM input section, in order to store the information about non-equilibrium solvation based on the ground state. Second, the actual state-specific calculation is done, reading in the necessary information for non-equilibrium solvation using NonEq=read. %chk=03-ac # B3LYP/6-31+G(d,p) SCRF=(Solvent=Ethanol,Read) Geom=Check Guess=Read Acetaldehyde: prepare for state-specific non-eq solvation by saving the solvent reaction field from the ground state 0 1 NonEq=write --link1-- %chk=03-ac # B3LYP/6-31+G(d,p) TD(NStates=6,Root=1) SCRF=(Solvent=Ethanol,ExternalIteration,Read) Geom=Check Guess=Read Acetaldehyde: read non-eq solvation from ground state and compute energy of the first excited with the state-specific method 0 1 NonEq=read Step 4: Relaxation of the excited state geometry. Next, we perform a TD-DFT geometry optimization, with equilibrium, linear response solvation, in order to find the minimum energy point on the excited state potential energy surface. Since this is a TD-DFT optimization, the program defaults to equilibrium solvation. As is typical of such cases, the molecule has a plane of symmetry in the ground state but the symmetry is broken in the excited state, so the ground state geometry is perturbed slightly to break symmetry at the start of the optimization. %chk=04-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 |
7Â¥2011-12-04 14:09:30
tiaozaoququ
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- Ó¦Öú: 5 (Ó×¶ùÔ°)
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- Ìû×Ó: 1202
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- ³æºÅ: 1011016
- ×¢²á: 2010-05-04
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

2Â¥2011-12-04 09:12:09
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
- ÔÚÏß: 329.1Сʱ
- ³æºÅ: 1123329
- ×¢²á: 2010-10-15
- רҵ: °ëµ¼Ìå¾§ÌåÓ뱡Ĥ²ÄÁÏ
3Â¥2011-12-04 10:52:20
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
- ÔÚÏß: 329.1Сʱ
- ³æºÅ: 1123329
- ×¢²á: 2010-10-15
- רҵ: °ëµ¼Ìå¾§ÌåÓ뱡Ĥ²ÄÁÏ
Illusionist: »ØÌûÖö¥ 2011-12-04 14:04:30
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================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 56. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 |
4Â¥2011-12-04 11:53:15














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