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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-10-24 20:38:01
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Problem in reading a.GvOrb in UHF calculation
My molecule has one lone electron. First, I run one simple UHF calculation with grid it all keyword. The input file gives two grid files a.grid and b.grid. Now, I want to choose active space from that grid file. I have used a.grid file for selecting active space 11 electron and 11 orbital.
But, the RaSSCF calculation is not working. The error massage is IUHF does not match.
*********************************************************************
My input file:
&Gateway
coord
****
basis
cc-pVDZ
Group
C1
&Seward
Title
&Rasscf
fileorb=$CurrDir/1.GvOrb (which was created by molcas gv using active space 11 11)
UHF
Spin
2
Charge
0***********************************************************
What is the wrong with my input file?
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#2 2017-10-25 08:52:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problem in reading a.GvOrb in UHF calculation
Apart from your input file being incomplete (it obviously doesn't work if I try to run it), the "UHF" keyword does not exist for RASSCF.
If you want to use UHF orbitals for RASSCF, you should use the "AlphaOrBeta" keyword (check the manual)
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#3 2017-10-25 13:05:48
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Re: Problem in reading a.GvOrb in UHF calculation
Could you please suggest me how to use the keyword "AlphaorBeta"? I have searched it in the Manual. But, if possible could you please modify my given input file by incorporating the keyword "AlphaorBeta"?
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#4 2017-10-25 13:10:52
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problem in reading a.GvOrb in UHF calculation
Instead of "UHF" write "AlphaOrBeta = 1"
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#5 2017-10-25 13:17:00
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Re: Problem in reading a.GvOrb in UHF calculation
In my input file. Should I use the keyword ALPHaorBeta=+1 when I use GVOrb created from the a.grid file (i.e file containing alpha orbitals)? Is my understanding correct or wrong?
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#6 2017-10-25 13:27:20
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problem in reading a.GvOrb in UHF calculation
Yes. But the GVOrb file contains both alpha and beta orbitals as far as I can see, so it is possible that "AlphaOrBeta = -1" would work too. It would take the beta orbitals, but I believe the change of the index (the orbital selection you did) affects both alpha and beta orbitals, and it's quite likely that any of them are good enough as a starting point for RASSCF.
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