[molpro-user] Analytical gradients for DF-MULTI (DF-CASSCF) again
Werner Gyorffy
gyorffy at theochem.uni-stuttgart.de
Wed Oct 17 13:10:25 BST 2012
Dear Toshimasa,
The error is due to that the number of closed and core orbitals are the
same ("closed,69" and "core,69") in the df-rs2 calculation which is not
allowed in the current implementation of DF-CASSCF and DF-CASPT2
gradients. You need to define at least 1 orbital which is closed but not
treated as frozen core: for example, "closed,69" and "core,68". This is
only a technical limitation which will be removed very soon.
Regards,
Werner.
On 10/17/2012 05:16 AM, Toshimasa Ishida wrote:
> Dear all,
>
> I have trouble with analytical gradients for DF-MULTI (DF-CASSCF) again
> although Dr. Werner Gyorffy showed the nice solution for the H2O system before.
> (Thank you very much, Werner!)
>
> This time, I used a larger system, and I got a normal result with a conventional basis set.
> On the other hand, when I tried to calculate the same with density-fitting, the final lines were
> -----------------------------------------------------------------------------------
> 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
>
>
> RSPT2 Gradient info restored from record 5200.1
>
> Number of core orbitals: 69 ( 69 )
> Number of active orbitals: 2 ( 2 )
> Number of external orbitals: 247 ( 247 )
>
> Records on file 6
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE
> 1 6000 4096. 5048776. df 0 0 0 0
>
> READM: RECORD= 6000.6 EXTENSION= 0 OFFSET= 4996280. ADDRESS= 5000376. LEN= 52489 IMPLEMENTATION=df
> CURRENT WRITTEN FILE LENGTH: 5000369.TRYING TO READ UP TO ADDRESS: 5052865.
> ? Error
> ? Trying to read beyond end of file
> ? The problem occurs in readm
> -----------------------------------------------------------------------------------
> although the rs2 energy (= MCSCF energy ) was normally obtained.
> (The input file and the difference from the non-DF input are shown below)
>
> Thank you very much for your comments/suggestions in advance.
>
> Best regards,
>
> Toshimasa Ishida
>
> *******************
> The input is
> -----------------------------------------------------------------------------------
> memory,1600,m
>
> file,2,2x2.wfu,new;
> punch,2x2.pun
> status,2,clear;
>
> angstrom
> geomtyp=xyz
> geometry={
> 45
> Data generated by TSH program
> C 0.0347939857 0.0219449914 0.0552879737
> C 0.0682919693 -0.0223429907 1.5880452542
> C 1.5218992828 0.0066869981 2.0798780216
> C 2.3679938845 1.1141854756 1.4368183265
> C 1.9890480652 1.6991762025 0.2503968830
> C 0.7049996672 1.3066593850 -0.4566787826
> C 3.5825013126 1.3999113423 2.1717609768
> C 4.3938419343 2.5120098178 2.1789359766
> C 5.5782553733 2.6471507543 2.9793885964
> C 6.2601540567 3.8711361764 2.9224106271
> C 7.4350935023 4.1853950288 3.6303322934
> C 8.2085781350 5.3521994839 3.6764672724
> C 8.0633572074 6.6018408939 3.0326705713
> C 9.0485687435 7.5822894348 3.3107134441
> C 9.0966977197 8.8636208317 2.7905326860
> C 2.7867326871 2.7616196983 -0.4691367787
> C 6.0347161614 1.4875112976 3.8334611976
> C 6.9162917476 6.8846857623 2.0934580158
> N 10.0535402674 9.7641814047 3.0812955504
> H 1.9964620625 -0.9668245456 1.8772271177
> H 1.5388192782 0.1316739381 3.1701135071
> H 8.3415580767 9.2199906637 2.0990700120
> H 9.8412473669 7.2956465678 3.9989321202
> H 9.0767497313 5.2809655127 4.3273209617
> H 7.8315123175 3.3941744045 4.2611209930
> H 5.8227692580 4.6171798277 2.2714409317
> H 4.1272860601 3.3779154094 1.5854922556
> H 3.8520421896 0.6041977142 2.8660006500
> H 0.9098875717 1.2246104224 -1.5330012787
> H 0.0044389960 2.1553569872 -0.3633648270
> H 0.5637217328 -0.8538975970 -0.3452758373
> H -0.9936785321 -0.0317199859 -0.3185248498
> H -0.4317357972 -0.9220265640 1.9638510748
> H -0.4786837773 0.8398586053 1.9950800639
> H 2.5068438226 2.8010346798 -1.5257982801
> H 2.5920947824 3.7609292293 -0.0526179741
> H 3.8653931824 2.5847587858 -0.4107188076
> H 6.2177380754 0.6006737182 3.2164574847
> H 6.9485857319 1.6945952019 4.3882379340
> H 5.2631835251 1.2197034276 4.5651488538
> H 6.9353947357 7.8932892872 1.6807502118
> H 5.9570961986 6.7612158192 2.6089377719
> H 6.9292257384 6.1865500869 1.2486664119
> H 10.0470732746 10.6881539695 2.6773167379
> H 10.8111719108 9.5466825086 3.7139642519
> }
>
> basis={
> default,6-31G(d)
> set,fit ! defines a basis set called fit
> default,vdz/jkfit
> }
> {cfit,basis=fit} ! defines the DF basis set for all calculations
>
> {df-hf;
> wf,sym=1,charge=1,spin=0}
>
> {df-multi;maxiter,40;
> occ,71;closed,69;
> thresh,pspace=10.0;
> wf,sym=1,charge=1;state,2;
> }
>
> {df-rs2; ! invokes the rs2 programs
> occ,71;closed,69;core,69;
> noexc; ! considers only the reference space
> state,1,2} ! for the ground state
>
> force
> ---
>
> The difference from the non-DF input, which lead to a normal result, is
> (diff output)
> ----------------------------------------------------------------------
> 59c59,64
> < basis=6-31G
> ---
>> basis={
>> default,6-31G(d)
>> set,fit ! defines a basis set called fit
>> default,vdz/jkfit
>> }
>> {cfit,basis=fit} ! defines the DF basis set for all calculations
> 61c66
> < {hf;
> ---
>> {df-hf;
> 64c69
> < {multi;maxiter,40;
> ---
>> {df-multi;maxiter,40;
> 70c75
> < {rs2; ! invokes the rs2 programs
> ---
>> {df-rs2; ! invokes the rs2 programs
> --------------------------------------------------------------------------------------
>
> ----------------------------------------
> Toshimasa ISHIDA
> ishida at fukui.kyoto-u.ac.jp
> Program-Specific Associate Professor
> Fukui Institute for Fundamental Chemistry, Kyoto Univ.
> 34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan Phone, Fax:
> +81-75-711-7838
> TEL,FAX: 075-711-7838
> ----- Original Message -----
>> From: Werner Gyorffy <gyorffy at theochem.uni-stuttgart.de>
>> To: molpro-user at molpro.net
>> Date: 2012-10-04 22:42:54
>> Subject: Re: [molpro-user] Analytical gradients for DF-MULTI (DF-CASSCF)
>>
>> Dear Toshimasa,
>>
>> State-averaged MCSCF/CASSCF and CASPT2 analytical gradients using the DF
>> approximation are available through the RS2 gradient program. For
>> MCSCF/CASSCF gradient, one must use the NOEXC directive in the rs2 card.
>> For input examples, see the df_casscf_opt and df_caspt2_opt tests in the
>> Molpro/testjobs directory. Your input then would be something like this:
>>
>> ::::::::::::::
>> memory,2,m
>>
>> punch,h2o.pun
>>
>> gthresh,energy=1.d-7
>> geometry={
>> O; !define z-matrix
>> H1,O,r;
>> H2,O,r,H1,a
>> }
>>
>> r =1.0 ang
>> a = 100.0
>>
>> basis={
>> default,6-31G(d)
>> set,fit ! defines a basis set called fit
>> default,vqz/jkfit
>> }
>> {cfit,basis=fit} ! defines the DF basis set for all calculations
>>
>> df-hf; !do scf
>>
>> {df-multi;
>> maxiter,40;
>> occ,6;closed,4;
>> thresh,pspace=10.0;
>> wf,sym=1,charge=0;state,2;}
>>
>> {df-rs2; ! invokes the rs2 programs
>> noexc; ! considers only the reference space
>> state,1,1} ! for the ground state
>>
>> optg
>> ::::::::::::::
>>
>> These programs are still under development. More flexible input options
>> and a full documentation is coming soon.
>>
>> Regards,
>>
>> Werner.
>>
>> --
>> Dr. Werner Gyrffy
>>
>> Institut fr Theoretische Chemie
>> Universitt Stuttgart
>> Pfaffenwaldring 55
>> D-70569 Stuttgart
>> Germany
>>
>> Email: gyorffy at theochem.uni-stuttgart.de
>> Phone: +49 711 68569084
>> Fax: +49 711 68564442
>> WWW: http://www.theochem.uni-stuttgart.de/
>>
>> On 10/04/2012 04:09 AM, Toshimasa Ishida wrote:
>>> Dear all:
>>>
>>> I tried calculating analytical gradients of DF-MULTI
>>> because Recent Change B.0.12 in the manual describes
>>> that the gradients are now available.
>>>
>>> Unfortunately, the attempt failed, and the last five lines of the output are as follows:
>>>
>>> --------------------------------------------------------------------
>>> Geometry optimization using default procedure for command DF-MULTI
>>>
>>> Geometry written to block 1 of record 700
>>> ? Error
>>> ? Record not found
>>> ? The problem occurs in readm
>>> --------------------------------------------------------------------
>>>
>>> On the other hand, the following attempts were found to be successful:
>>>
>>> 1. DF-HF optimization with analytical gradients (just 'optg')
>>> 2. DF-MULTI single point calculation (without 'optg')
>>> 3. DF-MULTI optimization with numerical gradients ('optg,numerical')
>>>
>>> It seems the analytical gradients for DF-MULTI are not available yet.
>>> Is that correct?
>>>
>>> The following is the input used for the failed attempt:
>>>
>>> --------------------------------------------------------------------
>>> memory,800,m
>>>
>>> punch,h2o.pun
>>>
>>> gthresh,energy=1.d-7
>>> geometry={
>>> O; !define z-matrix
>>> H1,O,r;
>>> H2,O,r,H1,a
>>> }
>>>
>>> r =1.0 ang
>>> a = 100.0
>>>
>>> basis=6-31G(d)
>>>
>>> df-hf,df_basis=vqz; !do scf
>>>
>>> {df-multi,df_basis=vqz;
>>> maxiter,40;
>>> occ,6;closed,4;
>>> thresh,pspace=10.0;
>>> wf,sym=1,charge=0;state,2;
>>> cpmcscf,grad,state=1.1
>>> }
>>>
>>> optg
>>> --------------------------------------------------------------------
>>>
>>> Thank you very much for your comments and suggestions in advance.
>>>
>>> Best regards,
>>>
>>> Toshimasa Ishida
>>> -------------------------------------------
>>> Toshimasa ISHIDA
>>> ishida at fukui.kyoto-u.ac.jp
>>> Program-Specific Associate Professor
>>> Fukui Institute for Fundamental Chemistry, Kyoto Univ.
>>> 34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan Phone, Fax:
>>> +81-75-711-7838
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
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