Re: Order of CASVB orbitals

Posted by Thorstein Thorsteinsson on February 15, 2002 at 14:24:03:

In Reply to: Re: Order of CASVB orbitals posted by Takao Kobayashi on February 15, 2002 at 06:11:03:

: Following your advice, I tried but I have failed in obtaining the CASVB results as I like.
: The CASVB part of my input file is as follows:

: &casvb &end
: COUPLE
: RUMER
: VBWEIGHTS
: ALL
: ORBPERM
: 2 1 9 4 3 8 6 5 10 7
: PRINT
: 2 2 2 2 2 2 2
: End of input

: In this case, the order of CASVB orbitals changed just after initial guess and
: the final results are not suitable. I would like the order of finally optimized CASVB
: orbitals to change as I like and I would like to know the corresponding weight.

Insert one or more OPTIM keywords, as follows:

&casvb &end
COUPLE
RUMER
VBWEIGHTS
ALL
PRINT
2 2 2 2 2 2 2
OPTIM <---
ORBPERM
2 1 9 4 3 8 6 5 10 7
End of input

This means that casvb will first optimise the wavefunction, and *then* permute the
orbitals. The logic is that casvb starts the optimisation when it encounters this
OPTIM keyword, or end-of-file. The input settings in effect at that stage are the
ones used.

: : : In addition, I have failed in taking the VB results from the VB information file
: : : (VBWFN) using Keyword "START". Please show me how to read the VB results
: : : from VBWFN.

: : Something like
: : START
: : VB=JOBOLD
: : should work. Can you give a little more details about how your input looks like?

: Furthermore I have tried to take the CASVB results from a VBWFN file by using the
: following input but I failed.

: &casvb &end
: START
: VB=test.VbWfn
: COUPLE
: RUMER
: VBWEIGHTS
: ALL
: ORBPERM
: 2 1 9 4 3 8 6 5 10 7
: PRINT
: 2 2 2 2 2 2 2
: End of input

: Please give me any advices to solve these problems.

This is not normally a problem. I guess test.VbWfn is available from a previous
calculation, and situated in the correct directory?

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Comments:
: : Following your advice, I tried but I have failed in obtaining the CASVB results as I like. : : The CASVB part of my input file is as follows: : : &casvb &end : : COUPLE : : RUMER : : VBWEIGHTS : : ALL : : ORBPERM : : 2 1 9 4 3 8 6 5 10 7 : : PRINT : : 2 2 2 2 2 2 2 : : End of input : : In this case, the order of CASVB orbitals changed just after initial guess and : : the final results are not suitable. I would like the order of finally optimized CASVB : : orbitals to change as I like and I would like to know the corresponding weight. : Insert one or more OPTIM keywords, as follows: : &casvb &end : COUPLE : RUMER : VBWEIGHTS : ALL : PRINT : 2 2 2 2 2 2 2 : OPTIM <--- : ORBPERM : 2 1 9 4 3 8 6 5 10 7 : End of input : This means that casvb will first optimise the wavefunction, and *then* permute the : orbitals. The logic is that casvb starts the optimisation when it encounters this : OPTIM keyword, or end-of-file. The input settings in effect at that stage are the : ones used. : : : : In addition, I have failed in taking the VB results from the VB information file : : : : (VBWFN) using Keyword "START". Please show me how to read the VB results : : : : from VBWFN. : : : Something like : : : START : : : VB=JOBOLD : : : should work. Can you give a little more details about how your input looks like? : : Furthermore I have tried to take the CASVB results from a VBWFN file by using the : : following input but I failed. : : &casvb &end : : START : : VB=test.VbWfn : : COUPLE : : RUMER : : VBWEIGHTS : : ALL : : ORBPERM : : 2 1 9 4 3 8 6 5 10 7 : : PRINT : : 2 2 2 2 2 2 2 : : End of input : : Please give me any advices to solve these problems. : This is not normally a problem. I guess test.VbWfn is available from a previous : calculation, and situated in the correct directory?