[molpro-user] How to Avoid 'ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS' without using start, atden

Sachin D Yeole syeole at purdue.edu
Thu Mar 5 21:50:20 GMT 2015

Dear Professor Peterson : 
No I haven't changed the basis. 
But the starting guess orbitals are from Cs symmetry
and all the geometries in loop are having C1 symmetry. (changing one parameter causes the symmetry change)
I want to use use Cs orbitals for calculating the ground state and excited for the C1 geometries. 
Can I do it by any other way? 

Thanks and regards

----- Original Message -----
From: "Kirk Peterson" <kipeters at wsu.edu>
To: "Sachin D Yeole" <syeole at purdue.edu>
Cc: "molpro-user molpro-user" <Molpro-user at molpro.net>
Sent: Thursday, March 5, 2015 4:33:31 PM
Subject: Re: [molpro-user] How to Avoid 'ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS' without using start, atden

Dear Sachin,

this seems to be an unusual error to me.  One needs to understand why the number of virtuals are changing from one geometry to another. Have you changed the basis set or perhaps even the molecule?



> On Mar 5, 2015, at 8:00 AM, Sachin D Yeole <syeole at purdue.edu> wrote:
> Dear MOLPRO Team : 
> I am new to the MOLPRO but the scripting feature has helped a lot to get adapted to the program.
> I am trying a series of single point calculation in a loop each one starting with orbitals from previous step. 
> This is working for initial 2-3 steps but after that it gives the error "INCORRECT NUMBER OF ORBITALS".
> As per the MOLPRO manual this can be corrected by starting HF calculation independently using start,atden.
> But my question is there is any way that this error can be avoided or ignored. Because in my case I need to start with previous 
> orbitals. I tried using orbtal,nocheck but it was of no help. 
> Can someone please suggest a solution for this.
> Thanks
> Sachin
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=bVNohRfpnv02KsvHF1qFPhNbuZ6D3jaJT9tdd8q%2Btk4%3D%0A&s=b259d7a787a32e1cfee6baf1f3813a205b04a126d2f5d35df440769593a7ab27

More information about the Molpro-user mailing list