Recent content by darwined

Dear TeethWhitener, Sorry for the delay in response. Thanks for your help throughout. Now things are clear to me.

Thank you for your swift response. That is exactly where I am confused now. We now have P5 and P6 left. Also from the Gaussian output file , we have 1.000000 0.810000 (the last two terms). Now according to the manual, if I assign P5(0.81) to be scaling factor for Ec(LYP), I get a question why...

Thank you for the responseTeethWhitener. Now comparing the Gaussian output file and the coeffecients, can you please tell me if the functional form I have arrived at is correct? Gaussian output IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000...

Thank you for your response TeethWhitener. I almost got all the values from Gaussian 09 website (the link that you have provided). Comparing the information printed in the output file and Gaussian standard format, I can related that P1=1, P2=0.2, P3=0.72, P4=0.8. But as far as P5 and P6 are...

Hi, I am trying to understand the functional form of B3LYP from the Gaussian output file. I have tried to relate the details in the output file with the functional form of B3LYP. But I am not sure what certain terms correspond to. I have mentioned below the details. Can you pleaese help me. In...

Dear , Can someone please tell me what material I can refer to for the derivation of Marcus Electron Transfer Theory.

The first set of axes is made up of xy plane and the unit vectors along x and y direction are i and j. Therefore A=Axi+Ayj Now I am confused how to do it for the x'y' plane. Also how to develop trigonometric expression from it.

I just read somewhere in some book and I remember it, also it quite intuitive, componets of a vector on the x y plane is simply the measurement of the contribution of the x and y-axis multiplied by their unit vectors respectively.

I guess I tried doing what you suggested. Please correct me if I am wrong.

Dear , Can someone please tell me what material I can refer to for the derivation of Marcus Electron Transfer Theory.

Thank you for your response. I have attached the pic that I have worked out. I am not able to understand how to get the trignonometric expression in place.

I am facing difficulty understanding the vecotr component in the 2 different co ordinate systems. Kindly help me. Suppose I have a vector A on the 2d co ordinate system x and y and therefore vector A = Axi + Ayj where i and j are unit vectors along x and y axis. Suppose a new co ordinate...

Thank you for your reply vanhees71. But I am not sure how you even got the equation. A[ϕ]=∫d3x→[(∇→ϕ)2+fϕ] I am a beginner trying to learn this derivation. Thank you BvU, your idea helped. Thank you all.

I have been trying to derive the Laplace in spherical co ordinates. I have attached a file which has basic equations. I am trying to get the following equation. d(phi)/dx= -sin(phi)/(r sin (theta)). I have also attached the materials I am referring to. Can someone please help me derive...

I have been thinking it in terms of Work done=Force * Displacement. I guess we should use scalar product of vectors.Distance is along the ground and force is along the line which is 30degrees from the ground.