Re: Order of CASVB orbitals (continued)

Posted by Takao Kobayashi on March 08, 2002 at 07:52:31:

I tried to use keyword "OPTIM" but it does not work successfully.
When the keyword "OPTIM" is used to perform the CASVB calculation,
"OPTIM" can not be recognized and a message "Rejecting step" appeared
in the output file. The input file which I used to test is as follows:

******************************************************:
&SEWARD &END
Title
Benzene
*Square
Pkthre
1.0D-11
Symmetry
X Y Z
* unit is a.u. use / Angstrom
Basis set
C.STO-3G....
C1 2.635169 0.0000000000 0.0000000000
C2 1.318084 2.282990 0.0000000000
End of basis
Basis set
H.STO-3G....
H1 4.684633 0.0000000000 0.0000000000
H2 2.342316 4.057011 0.0000000000
End of basis
End of input

&SCF &END
Occupied
6 5 4 3 1 1 1 0
ITERATIONS
40
End of input

&RASSCF &END
Symmetry
1
Spin
1
CiRoot
1 1
1
NactEl
6 0 0
Inactive
6 5 4 3 0 0 0 0
Ras2
0 0 0 0 2 2 1 1
Ras1
0 0 0 0 0 0 0 0
Ras3
0 0 0 0 0 0 0 0
Lumorb
End of input
&casvb &end
OPTIM
OPTIM
End of input
******************************************************

Please teach me how to use keyword "OPTIM" properly.

: : 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:
: I tried to use keyword "OPTIM" but it does not work successfully. : When the keyword "OPTIM" is used to perform the CASVB calculation, : "OPTIM" can not be recognized and a message "Rejecting step" appeared : in the output file. The input file which I used to test is as follows: : ******************************************************: : &SEWARD &END : Title : Benzene : *Square : Pkthre : 1.0D-11 : Symmetry : X Y Z : * unit is a.u. use / Angstrom : Basis set : C.STO-3G.... : C1 2.635169 0.0000000000 0.0000000000 : C2 1.318084 2.282990 0.0000000000 : End of basis : Basis set : H.STO-3G.... : H1 4.684633 0.0000000000 0.0000000000 : H2 2.342316 4.057011 0.0000000000 : End of basis : End of input : &SCF &END : Occupied : 6 5 4 3 1 1 1 0 : ITERATIONS : 40 : End of input : &RASSCF &END : Symmetry : 1 : Spin : 1 : CiRoot : 1 1 : 1 : NactEl : 6 0 0 : Inactive : 6 5 4 3 0 0 0 0 : Ras2 : 0 0 0 0 2 2 1 1 : Ras1 : 0 0 0 0 0 0 0 0 : Ras3 : 0 0 0 0 0 0 0 0 : Lumorb : End of input : &casvb &end : OPTIM : OPTIM : End of input : ****************************************************** : Please teach me how to use keyword "OPTIM" properly. : : : 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?