[molpro-user] Molpro Help

[Peterson, Kirk]

Brandon,

two things I see right off:  The amount of memory you give on the main memory card, 20mw, is pretty small.  I would go with at least 50mw to start.  Also, why do you need the seward_mem variable?  I personally have never used this.  The main problem though is that Molpro's arrays are never larger than one-dimensional.  Thus in your z-matrix,  R1(i,j,k,l) makes no sense.  Why do you need different do loop counters when the arrays are all the same size, i.e., #R1 ?  I would also suggest to combine loops 1 and 2 and combine loops 3 and 4 since in the first case you have to do the HF before the CCSD(T) anyway and in loop 4 presumably you should be doing a casscf before the mrci?

best,

-Kirk


On Jul 15, 2013, at 5:35 PM, Brandon Buncher <brandon.buncher.12 at gmail.com> wrote:

> Hi!  I've been trying to perform a variety of energy calculations on several different bond lengths of a molecule, beginning with HF and moving through CCSD(T), CASSCF, and MRCI.  However, whenever I try to do this, the calculation becomes stuck on "recomputing integrals since basis changed" right after setting all variables.  Is there a way to get around this?  I have tried changing the number of bond length options and removing calculation types, but they all become stuck here.  The input and output files are below.  Thanks so much!
> 
> INPUT:
> ****,I3
> memory,20,M
> set,seward_mem=3000000
> R1=[1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 3.0 3.1 3.2 3.3 3.4 3.5] ang, R2=3.2446 ang,Theta=180.0
> i=1
> j=1
> k=1
> l=1
> geometry={
> I1;
> I2,I1,R1(i,j,k,l);
> I3,I2,R2,I1,Theta
> }
> basis=vtz
> do i=1,#R1
> hf
> e(i)=energy
> method(i)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
> 
> do j=1,#R1
> hf
> ccsd(t)
> e(j)=energy
> method(j)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
> 
> do k=1,#R1
> hf
> casscf
> e(k)=energy
> method(k)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
> 
> do l=1,#R1
> hf
> mrci
> e(l)=energy
> method(l)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
> ---
> 
> 
> 
> OUTPUT:
>  Variables initialized (766), CPU time= 0.00 sec
>  Commands  initialized (545), CPU time= 0.01 sec, 513 directives.
>  Default parameters read. Elapsed time= 0.08 sec
> 
>  Checking input...
>  Passed
> 1
>                                          ***  PROGRAM SYSTEM MOLPRO  ***
>                          Copyright, University College Cardiff Consultants Limited, 2008
> 
>                                     Version 2012.1 linked 5 Sep 2012 15:26:37 
> 
> 
>  **********************************************************************************************************************************
>  LABEL *   I3                                                                           
>  Linux-2.6.18-308.16.1.el5/molecular07.cluster(x86_64) 64 bit mpp version                DATE: 10-Jul-13          TIME: 16:41:43  
>  **********************************************************************************************************************************
> 
>  SHA1:             2c68d29c09da70e1723824271fadde4bcd5f07a0
>  **********************************************************************************************************************************
>  SETTING SEWARD_MEM     =     0.30000000D+07                                  
>  SETTING R1(1)          =         1.30000000  ANG                             
>  SETTING R1(2)          =         1.40000000  ANG                             
>  SETTING R1(3)          =         1.50000000  ANG                             
>  SETTING R1(4)          =         1.60000000  ANG                             
>  SETTING R1(5)          =         1.70000000  ANG                             
>  SETTING R1(6)          =         1.80000000  ANG                             
>  SETTING R1(7)          =         1.90000000  ANG                             
>  SETTING R1(8)          =         2.00000000  ANG                             
>  SETTING R1(9)          =         2.10000000  ANG                             
>  SETTING R1(10)         =         2.20000000  ANG                             
>  SETTING R1(11)         =         2.30000000  ANG                             
>  SETTING R1(12)         =         2.40000000  ANG                             
>  SETTING R1(13)         =         2.50000000  ANG                             
>  SETTING R1(14)         =         2.60000000  ANG                             
>  SETTING R1(15)         =         2.70000000  ANG                             
>  SETTING R1(16)         =         2.80000000  ANG                             
>  SETTING R1(17)         =         2.90000000  ANG                             
>  SETTING R1(18)         =         3.00000000  ANG                             
>  SETTING R1(19)         =         3.10000000  ANG                             
>  SETTING R1(20)         =         3.20000000  ANG                             
>  SETTING R1(21)         =         3.30000000  ANG                             
>  SETTING R1(22)         =         3.40000000  ANG                             
>  SETTING R1(23)         =         3.50000000  ANG                             
>  SETTING R2             =         3.24460000  ANG                             
>  SETTING THETA          =       180.00000000                                  
>  SETTING I              =         1.00000000                                  
>  SETTING J              =         1.00000000                                  
>  SETTING K              =         1.00000000                                  
>  SETTING L              =         1.00000000                                  
> 
>  Variable memory set to   20000000 words,  buffer space   230000 words
> 
>  SETTING BASIS          =    VTZ
> 
>  DO I                   =         1.00000000   
> 
> 
>  Recomputing integrals since basis changed
> 
> 
> -- 
> Brandon Buncher
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