[molpro-user] Molpro Help

Peter Reinhardt reinh at lct.jussieu.fr
Tue Jul 16 09:23:17 BST 2013


Dear Brandon,
Write, as Kirk said,

rr=r1(i)
geom={i1;i2,i1,rr;i3,i2,r2,i1,theta}

inside of each of your loops. R1(i,j,k,l) does not make sense.

Yours,
   Peter

Brandon Buncher wrote:
> I changed the input file to the following and still received the same
> error
> as before.  Also, as confirmation, would this create two tables: one with
> the HF and CCSDT results, and then one with the CASSCF and MRCI results?
> Or am I setting up the tables incorrectly.  Thank you
>
> ****,I3
> memory,50,M
> 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
> geometry={
> I1;
> I2,I1,R1(i,j,k,l);
> I3,I2,R2,I1,Theta
> }
> do i=1,#R1
> basis=vtz
> hf
> e(i)=energy
> method(i)=program
> ccsd(t)
> e(i)=energy
> method(i)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
>
> do i=1,#R1
> hf
> casscf
> e(i)=energy
> method(i)=program
> mrci
> e(i)=energy
> method(i)=program
> ENDDO
> table,method,e
> title,Results for I3 3_2446 $basis,basis=$basis
> ---
>
>
>
> On Mon, Jul 15, 2013 at 1:02 PM, Brandon Buncher <
> brandon.buncher.12 at gmail.com> wrote:
>
>> I used the SEWARD_MEM variable because my runs were terminating in
>> errors,
>> and after doing some research, I found out that I should use it, and it
>> worked (URL below).  I will try a run with and without it to see if it
>> will
>> change anything.  With regards to the R1(I,J,K,L), I wasn't sure if
>> having
>> multiple variables named e(i) or method(i) would be a problem for the
>> tables.  I will try changing what you have suggested and let you know
>> what
>> happens.  Thank you!
>>
>> http://www.molpro.net/pipermail/molpro-user/2012-August/004997.html
>>
>>
>>
>> On Mon, Jul 15, 2013 at 12:36 PM, Peterson, Kirk <kipeters at wsu.edu>
>> wrote:
>>
>>> 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
>>> > _______________________________________________
>>> > Molpro-user mailing list
>>> > Molpro-user at molpro.net
>>> > http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>>>
>>
>>
>> --
>> Brandon Buncher
>>
>
>
>
> --
> Brandon Buncher
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user


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