From owner-chemistry@ccl.net Sat Jun 24 04:07:00 2023 From: "Yang Guo guoyang0123+*+gmail.com" To: CCL Subject: CCL: How to define "nroots" for CASPT2 calculations in ORCA Message-Id: <-54945-230624040454-17750-aEnMjIgcOn7E+AlSvexYyA(_)server.ccl.net> X-Original-From: Yang Guo Content-Type: multipart/alternative; boundary="000000000000e610b105fedb91ed" Date: Sat, 24 Jun 2023 16:04:30 +0800 MIME-Version: 1.0 Sent to CCL by: Yang Guo [guoyang0123]*[gmail.com] --000000000000e610b105fedb91ed Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Nikunj I do not fully understand your question. In ORCA, the number of roots computed by MRPT2 is usually as same as CASSCF= . You do not need any additional settings. However, for the CASPT2 in ORCA, the default algorithm does not used any shift, including ipea-shift, which is different from MOLCAS. To compute many excited states by CASPT2 avoiding unconvergency, you may need imaginary shift as well. Best, Yang Nikunj Kumar nkk749_-_gmail.com =E4=BA=8E2023=E5= =B9=B46=E6=9C=8823=E6=97=A5=E5=91=A8=E4=BA=94 23:02=E5=86=99=E9=81=93=EF=BC=9A > > Sent to CCL by: "Nikunj Kumar" [nkk749]*[gmail.com] > Dear all, > > I am currently engaged in a project involving an Iron system. Utilizing > ORCA > 5.0.3, I have conducted CASSCF calculations on a (10,10) active space, > focusing on the singlet state, which have successfully attained full > convergence. Now, I intend to proceed with CASPT2 calculations based on > the > converged wavefunction. However, I find myself uncertain about the > appropriate number of "Nroots" to specify for the subsequent CASPT2 > calculations. Below, I present the CAS_SCF states obtained from the > preceding > CASSCF calculations > > ROOT 0: E=3D -1925.4533522256 Eh > 0.71174 [ 0]: 2222200000 > 0.15834 [ 6]: 2222020000 > 0.03216 [ 76]: 2220202000 > 0.00892 [ 116]: 2220022000 > 0.00886 [ 27]: 2221111000 > 0.00543 [ 840]: 2121201100 > 0.00523 [ 218]: 2211201010 > 0.00510 [ 791]: 2122110100 > 0.00447 [ 3174]: 1212211000 > 0.00342 [ 3186]: 1212200011 > 0.00329 [ 169]: 2212110010 > 0.00311 [ 1060]: 2112200110 > 0.00292 [ 3934]: 1122200101 > 0.00289 [ 1809]: 2022200200 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000e610b105fedb91ed Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear=C2=A0 Nikunj
I do not fully understand your question.
In ORCA, the number o= f roots computed by MRPT2 is usually as same as CASSCF.
You do not need = any additional settings.
However, for the CASPT2 in ORCA, the default al= gorithm does not used any shift, including ipea-shift, which is different f= rom MOLCAS.
To compute many excited states by CASPT2 avoiding unconverg= ency, you may need imaginary shift as well.

Best,<= /div>
Yang


Nikunj Kumar nkk749_-_gmail.com <owner-chemistry\a/ccl.net> =E4=BA=8E2023=E5=B9=B46=E6=9C=8823=E6= =97=A5=E5=91=A8=E4=BA=94 23:02=E5=86=99=E9=81=93=EF=BC=9A

Sent to CCL by: "Nikunj=C2=A0 Kumar" [nkk749]*[gmail.com]
Dear all,

I am currently engaged in a project involving an Iron system. Utilizing ORC= A
5.0.3, I have conducted CASSCF calculations on a (10,10) active space,
focusing on the singlet state, which have successfully attained full
convergence. Now, I intend to proceed with CASPT2 calculations based on the=
converged wavefunction. However, I find myself uncertain about the
appropriate number of "Nroots" to specify for the subsequent CASP= T2
calculations. Below, I present the CAS_SCF states obtained from the precedi= ng
CASSCF calculations

ROOT=C2=A0 =C2=A00:=C2=A0 E=3D=C2=A0 =C2=A0-1925.4533522256 Eh
=C2=A0 =C2=A0 =C2=A0 0.71174 [=C2=A0 =C2=A0 =C2=A00]: 2222200000
=C2=A0 =C2=A0 =C2=A0 0.15834 [=C2=A0 =C2=A0 =C2=A06]: 2222020000
=C2=A0 =C2=A0 =C2=A0 0.03216 [=C2=A0 =C2=A0 76]: 2220202000
=C2=A0 =C2=A0 =C2=A0 0.00892 [=C2=A0 =C2=A0116]: 2220022000
=C2=A0 =C2=A0 =C2=A0 0.00886 [=C2=A0 =C2=A0 27]: 2221111000
=C2=A0 =C2=A0 =C2=A0 0.00543 [=C2=A0 =C2=A0840]: 2121201100
=C2=A0 =C2=A0 =C2=A0 0.00523 [=C2=A0 =C2=A0218]: 2211201010
=C2=A0 =C2=A0 =C2=A0 0.00510 [=C2=A0 =C2=A0791]: 2122110100
=C2=A0 =C2=A0 =C2=A0 0.00447 [=C2=A0 3174]: 1212211000
=C2=A0 =C2=A0 =C2=A0 0.00342 [=C2=A0 3186]: 1212200011
=C2=A0 =C2=A0 =C2=A0 0.00329 [=C2=A0 =C2=A0169]: 2212110010
=C2=A0 =C2=A0 =C2=A0 0.00311 [=C2=A0 1060]: 2112200110
=C2=A0 =C2=A0 =C2=A0 0.00292 [=C2=A0 3934]: 1122200101
=C2=A0 =C2=A0 =C2=A0 0.00289 [=C2=A0 1809]: 2022200200



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY\a/ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST\a/ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/


--000000000000e610b105fedb91ed-- From owner-chemistry@ccl.net Sat Jun 24 07:57:01 2023 From: "Nikunj Kumar nkk749%a%gmail.com" To: CCL Subject: CCL: How to define "nroots" for CASPT2 calculations in ORCA Message-Id: <-54946-230624074749-17199-b1Hmntl0fTpZmn4Qh4bMJw**server.ccl.net> X-Original-From: Nikunj Kumar Content-Type: multipart/alternative; boundary="00000000000029ab6605fedeaf8a" Date: Sat, 24 Jun 2023 17:17:27 +0530 MIME-Version: 1.0 Sent to CCL by: Nikunj Kumar [nkk749||gmail.com] --00000000000029ab6605fedeaf8a Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Yang, I would like to express my gratitude for your prompt response. My inquiry pertains to the criteria used to determine the appropriate number of roots (nroots) in CASSCF/CASPT2 calculations in order to obtain accurate results. For example my active space is (10,10) I need to do calculations with multiplicity 1 and 3 . How many nroots I should input in the calculations, so I get the reliable energy value for the system. On Sat, 24 Jun 2023 at 14:20, Yang Guo guoyang0123+*+gmail.com < owner-chemistry!=!ccl.net> wrote: > Dear Nikunj > I do not fully understand your question. > In ORCA, the number of roots computed by MRPT2 is usually as same as > CASSCF. > You do not need any additional settings. > However, for the CASPT2 in ORCA, the default algorithm does not used any > shift, including ipea-shift, which is different from MOLCAS. > To compute many excited states by CASPT2 avoiding unconvergency, you may > need imaginary shift as well. > > Best, > Yang > > > Nikunj Kumar nkk749_-_gmail.com =E4=BA=8E2023= =E5=B9=B46=E6=9C=8823=E6=97=A5=E5=91=A8=E4=BA=94 > 23:02=E5=86=99=E9=81=93=EF=BC=9A > >> >> Sent to CCL by: "Nikunj Kumar" [nkk749]*[gmail.com] >> Dear all, >> >> I am currently engaged in a project involving an Iron system. Utilizing >> ORCA >> 5.0.3, I have conducted CASSCF calculations on a (10,10) active space, >> focusing on the singlet state, which have successfully attained full >> convergence. Now, I intend to proceed with CASPT2 calculations based on >> the >> converged wavefunction. However, I find myself uncertain about the >> appropriate number of "Nroots" to specify for the subsequent CASPT2 >> calculations. Below, I present the CAS_SCF states obtained from the >> preceding >> CASSCF calculations >> >> ROOT 0: E=3D -1925.4533522256 Eh >> 0.71174 [ 0]: 2222200000 >> 0.15834 [ 6]: 2222020000 >> 0.03216 [ 76]: 2220202000 >> 0.00892 [ 116]: 2220022000 >> 0.00886 [ 27]: 2221111000 >> 0.00543 [ 840]: 2121201100 >> 0.00523 [ 218]: 2211201010 >> 0.00510 [ 791]: 2122110100 >> 0.00447 [ 3174]: 1212211000 >> 0.00342 [ 3186]: 1212200011 >> 0.00329 [ 169]: 2212110010 >> 0.00311 [ 1060]: 2112200110 >> 0.00292 [ 3934]: 1122200101 >> 0.00289 [ 1809]: 2022200200 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY\a/ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST\a/ccl.net or use>> >> >> --=20 Nikunj Kumar Research Scholar Chemistry Department IIT Roorkee --00000000000029ab6605fedeaf8a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Yang,

=
I would like to express my gratitude for your prompt= response. My inquiry pertains to the criteria used to determine the approp= riate number of roots (nroots) in CASSCF/CASPT2 calculations in order to ob= tain accurate results. For example my active space is (10,10) I need to do = calculations with multiplicity 1 and 3 . How many nroots I should input in = the calculations, so I get the reliable=C2=A0energy value for the system.


On Sat, 24 Jun 2023 at 14:20, Yang Guo guoyang0123= +*+gmail.com <owner-chemistry!=!ccl.net> wrote:
Dear=C2=A0 Nikunj
I do not fully understand your question.
In ORCA, the number o= f roots computed by MRPT2 is usually as same as CASSCF.
You do not need = any additional settings.
However, for the CASPT2 in ORCA, the default al= gorithm does not used any shift, including ipea-shift, which is different f= rom MOLCAS.
To compute many excited states by CASPT2 avoiding unconverg= ency, you may need imaginary shift as well.

Best,<= /div>
Yang


Nikunj Kumar nkk749_-_gmail.com <owner-chemistry\a/ccl.net= > =E4=BA=8E2023=E5=B9=B46=E6=9C=8823=E6=97=A5=E5=91=A8=E4=BA=94 23:02=E5= =86=99=E9=81=93=EF=BC=9A

Sent to CCL by: "Nikunj=C2=A0 Kumar" [nkk749]*[gmail.com]
Dear all,

I am currently engaged in a project involving an Iron system. Utilizing ORC= A
5.0.3, I have conducted CASSCF calculations on a (10,10) active space,
focusing on the singlet state, which have successfully attained full
convergence. Now, I intend to proceed with CASPT2 calculations based on the=
converged wavefunction. However, I find myself uncertain about the
appropriate number of "Nroots" to specify for the subsequent CASP= T2
calculations. Below, I present the CAS_SCF states obtained from the precedi= ng
CASSCF calculations

ROOT=C2=A0 =C2=A00:=C2=A0 E=3D=C2=A0 =C2=A0-1925.4533522256 Eh
=C2=A0 =C2=A0 =C2=A0 0.71174 [=C2=A0 =C2=A0 =C2=A00]: 2222200000
=C2=A0 =C2=A0 =C2=A0 0.15834 [=C2=A0 =C2=A0 =C2=A06]: 2222020000
=C2=A0 =C2=A0 =C2=A0 0.03216 [=C2=A0 =C2=A0 76]: 2220202000
=C2=A0 =C2=A0 =C2=A0 0.00892 [=C2=A0 =C2=A0116]: 2220022000
=C2=A0 =C2=A0 =C2=A0 0.00886 [=C2=A0 =C2=A0 27]: 2221111000
=C2=A0 =C2=A0 =C2=A0 0.00543 [=C2=A0 =C2=A0840]: 2121201100
=C2=A0 =C2=A0 =C2=A0 0.00523 [=C2=A0 =C2=A0218]: 2211201010
=C2=A0 =C2=A0 =C2=A0 0.00510 [=C2=A0 =C2=A0791]: 2122110100
=C2=A0 =C2=A0 =C2=A0 0.00447 [=C2=A0 3174]: 1212211000
=C2=A0 =C2=A0 =C2=A0 0.00342 [=C2=A0 3186]: 1212200011
=C2=A0 =C2=A0 =C2=A0 0.00329 [=C2=A0 =C2=A0169]: 2212110010
=C2=A0 =C2=A0 =C2=A0 0.00311 [=C2=A0 1060]: 2112200110
=C2=A0 =C2=A0 =C2=A0 0.00292 [=C2=A0 3934]: 1122200101
=C2=A0 =C2=A0 =C2=A0 0.00289 [=C2=A0 1809]: 2022200200



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY\a/ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST\a/ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/




--
Nikunj Kumar
Research Scholar
Chemistry Depart= ment
IIT Roorkee
--00000000000029ab6605fedeaf8a-- From owner-chemistry@ccl.net Sat Jun 24 11:31:01 2023 From: "Akhilesh Sharma sharmaakhil9250_._gmail.com" To: CCL Subject: CCL: Differenr brillouin zone used Message-Id: <-54947-230624072622-12558-toXgN18mhGPQCBNiSUFPKA|server.ccl.net> X-Original-From: "Akhilesh Sharma" Date: Sat, 24 Jun 2023 07:26:20 -0400 Sent to CCL by: "Akhilesh Sharma" [sharmaakhil9250^^gmail.com] I have started doing reaction on surface so i have a doubt can use different k points for surface optimization and other k points for electronic structure calculations of same reaction. Foe example: 3*3*! For surface optimization and 8*8*1 for electronic structure calculations for same surface with substrate From owner-chemistry@ccl.net Sat Jun 24 12:06:01 2023 From: "Rishu Khurana ritssschhabra=-=gmail.com" To: CCL Subject: CCL: How to define "nroots" for CASPT2 calculations in ORCA Message-Id: <-54948-230624091918-26600-dMdfNmI/oQl/rLPGlQw1eg|-|server.ccl.net> X-Original-From: Rishu Khurana Content-Type: multipart/alternative; boundary="0000000000008095d405fedff678" Date: Sat, 24 Jun 2023 08:18:59 -0500 MIME-Version: 1.0 Sent to CCL by: Rishu Khurana [ritssschhabra#%#gmail.com] --0000000000008095d405fedff678 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable There is no fixed criteria to choose number of roots to obtain accurate results. But yes, you can choose those roots which are low in energy and thus, actively participates in mixing of states. You can take out those roots which have higher energy. They usually gives poor optimization. By energy, I mean the energies of roots before the CASSCF convergence given in Initial CI in the output. Best, Rishu On Sat, Jun 24, 2023 at 8:11 AM Nikunj Kumar nkk749%a%gmail.com < owner-chemistry- -ccl.net> wrote: > Dear Yang, > > I would like to express my gratitude for your prompt response. My inquiry > pertains to the criteria used to determine the appropriate number of root= s > (nroots) in CASSCF/CASPT2 calculations in order to obtain accurate result= s. > For example my active space is (10,10) I need to do calculations with > multiplicity 1 and 3 . How many nroots I should input in the calculations= , > so I get the reliable energy value for the system. > > > On Sat, 24 Jun 2023 at 14:20, Yang Guo guoyang0123+*+gmail.com < > owner-chemistry:ccl.net> wrote: > >> Dear Nikunj >> I do not fully understand your question. >> In ORCA, the number of roots computed by MRPT2 is usually as same as >> CASSCF. >> You do not need any additional settings. >> However, for the CASPT2 in ORCA, the default algorithm does not used any >> shift, including ipea-shift, which is different from MOLCAS. >> To compute many excited states by CASPT2 avoiding unconvergency, you may >> need imaginary shift as well. >> >> Best, >> Yang >> >> >> Nikunj Kumar nkk749_-_gmail.com >> =E4=BA=8E2023=E5=B9=B46=E6=9C=8823=E6=97=A5=E5=91=A8=E4=BA=94 23:02=E5= =86=99=E9=81=93=EF=BC=9A >> >>> >>> Sent to CCL by: "Nikunj Kumar" [nkk749]*[gmail.com] >>> Dear all, >>> >>> I am currently engaged in a project involving an Iron system. Utilizing >>> ORCA >>> 5.0.3, I have conducted CASSCF calculations on a (10,10) active space, >>> focusing on the singlet state, which have successfully attained full >>> convergence. Now, I intend to proceed with CASPT2 calculations based on >>> the >>> converged wavefunction. However, I find myself uncertain about the >>> appropriate number of "Nroots" to specify for the subsequent CASPT2 >>> calculations. Below, I present the CAS_SCF states obtained from the >>> preceding >>> CASSCF calculations >>> >>> ROOT 0: E=3D -1925.4533522256 Eh >>> 0.71174 [ 0]: 2222200000 >>> 0.15834 [ 6]: 2222020000 >>> 0.03216 [ 76]: 2220202000 >>> 0.00892 [ 116]: 2220022000 >>> 0.00886 [ 27]: 2221111000 >>> 0.00543 [ 840]: 2121201100 >>> 0.00523 [ 218]: 2211201010 >>> 0.00510 [ 791]: 2122110100 >>> 0.00447 [ 3174]: 1212211000 >>> 0.00342 [ 3186]: 1212200011 >>> 0.00329 [ 169]: 2212110010 >>> 0.00311 [ 1060]: 2112200110 >>> 0.00292 [ 3934]: 1122200101 >>> 0.00289 [ 1809]: 2022200200 >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script = =3D- >>> E-mail to subscribers: CHEMISTRY\a/ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST\a/ccl.net or use>>> >>> >>> > > -- > Nikunj Kumar > Research Scholar > Chemistry Department > IIT Roorkee > --=20 Best Regards Rishu Khurana --0000000000008095d405fedff678 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
There is no fixed criteria to choose number of roots to o= btain accurate results. But yes, you can choose those roots which are low i= n energy and thus, actively participates in mixing of states. You can take = out those roots which have higher energy. They usually gives poor optimizat= ion. By energy, I mean the energies of roots before the CASSCF convergence = given in Initial CI in the output.

Best,=C2=A0
Rishu

On Sat, Jun 24, 202= 3 at 8:11 AM Nikunj Kumar nkk749%a%gmail.com <owner-chemistry- -ccl.net> wrote:



=
On Sat, 24= Jun 2023 at 14:20, Yang Guo guoyang0123+*+gmail.com <owner-chemistry:ccl.net> wrote:
Dear=C2=A0 Nikunj
I do not fully understand your question.
In ORCA, the number o= f roots computed by MRPT2 is usually as same as CASSCF.
You do not need = any additional settings.
However, for the CASPT2 in ORCA, the default al= gorithm does not used any shift, including ipea-shift, which is different f= rom MOLCAS.
To compute many excited states by CASPT2 avoiding unconverg= ency, you may need imaginary shift as well.

Best,<= /div>
Yang


Nikunj Kumar nkk749_-_gmail.com <owner-chemistry\a/ccl.net= > =E4=BA=8E2023=E5=B9=B46=E6=9C=8823=E6=97=A5=E5=91=A8=E4=BA=94 23:02=E5= =86=99=E9=81=93=EF=BC=9A

Sent to CCL by: "Nikunj=C2=A0 Kumar" [nkk749]*[gmail.com]
Dear all,

I am currently engaged in a project involving an Iron system. Utilizing ORC= A
5.0.3, I have conducted CASSCF calculations on a (10,10) active space,
focusing on the singlet state, which have successfully attained full
convergence. Now, I intend to proceed with CASPT2 calculations based on the=
converged wavefunction. However, I find myself uncertain about the
appropriate number of "Nroots" to specify for the subsequent CASP= T2
calculations. Below, I present the CAS_SCF states obtained from the precedi= ng
CASSCF calculations

ROOT=C2=A0 =C2=A00:=C2=A0 E=3D=C2=A0 =C2=A0-1925.4533522256 Eh
=C2=A0 =C2=A0 =C2=A0 0.71174 [=C2=A0 =C2=A0 =C2=A00]: 2222200000
=C2=A0 =C2=A0 =C2=A0 0.15834 [=C2=A0 =C2=A0 =C2=A06]: 2222020000
=C2=A0 =C2=A0 =C2=A0 0.03216 [=C2=A0 =C2=A0 76]: 2220202000
=C2=A0 =C2=A0 =C2=A0 0.00892 [=C2=A0 =C2=A0116]: 2220022000
=C2=A0 =C2=A0 =C2=A0 0.00886 [=C2=A0 =C2=A0 27]: 2221111000
=C2=A0 =C2=A0 =C2=A0 0.00543 [=C2=A0 =C2=A0840]: 2121201100
=C2=A0 =C2=A0 =C2=A0 0.00523 [=C2=A0 =C2=A0218]: 2211201010
=C2=A0 =C2=A0 =C2=A0 0.00510 [=C2=A0 =C2=A0791]: 2122110100
=C2=A0 =C2=A0 =C2=A0 0.00447 [=C2=A0 3174]: 1212211000
=C2=A0 =C2=A0 =C2=A0 0.00342 [=C2=A0 3186]: 1212200011
=C2=A0 =C2=A0 =C2=A0 0.00329 [=C2=A0 =C2=A0169]: 2212110010
=C2=A0 =C2=A0 =C2=A0 0.00311 [=C2=A0 1060]: 2112200110
=C2=A0 =C2=A0 =C2=A0 0.00292 [=C2=A0 3934]: 1122200101
=C2=A0 =C2=A0 =C2=A0 0.00289 [=C2=A0 1809]: 2022200200



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY\a/ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST\a/ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/




--
Nikunj Kumar
Research Scholar
Chemistry Depart= ment
IIT Roorkee
-- <= br>
Best Regards
Rishu Khurana
--0000000000008095d405fedff678-- From owner-chemistry@ccl.net Sat Jun 24 12:41:01 2023 From: "Sakshi Nain sakshi.ph20268#%#inst.ac.in" To: CCL Subject: CCL: How to define "nroots" for CASPT2 calculations in ORCA Message-Id: <-54949-230624094414-29769-7mAQSSn7iSXW0Er8XPUp1w]*[server.ccl.net> X-Original-From: Sakshi Nain Content-Type: multipart/alternative; boundary="0000000000006ff8a405fee04f94" Date: Sat, 24 Jun 2023 19:13:51 +0530 MIME-Version: 1.0 Sent to CCL by: Sakshi Nain [sakshi.ph20268*o*inst.ac.in] --0000000000006ff8a405fee04f94 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Nikunj As far as I understand the issue, I think you may have not included the keyword for nroots to compute excited states in the casscf. So by default the programme may have considered one excited state only. Actually, you have to include the keyword nroots in the casscf block with a specific number based on how many excited states you want to compute. Just make sure to take in a significant number of roots which look important for your system based on the energy spectra of the roots. See the following example to obtain 5 excited states. %casscf Nroots 5 end And the same goes with the CASPT2 calculation as well. You can easily run the casscf optimized wavefunction for the caspt2 calculation also. I hope it resolves your query. Best Regards Sakshi On Fri, Jun 23, 2023 at 8:44=E2=80=AFPM Nikunj Kumar nkk749_-_gmail.com < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Nikunj Kumar" [nkk749]*[gmail.com] > Dear all, > > I am currently engaged in a project involving an Iron system. Utilizing > ORCA > 5.0.3, I have conducted CASSCF calculations on a (10,10) active space, > focusing on the singlet state, which have successfully attained full > convergence. Now, I intend to proceed with CASPT2 calculations based on > the > converged wavefunction. However, I find myself uncertain about the > appropriate number of "Nroots" to specify for the subsequent CASPT2 > calculations. Below, I present the CAS_SCF states obtained from the > preceding > CASSCF calculations > > ROOT 0: E=3D -1925.4533522256 Eh > 0.71174 [ 0]: 2222200000 > 0.15834 [ 6]: 2222020000 > 0.03216 [ 76]: 2220202000 > 0.00892 [ 116]: 2220022000 > 0.00886 [ 27]: 2221111000 > 0.00543 [ 840]: 2121201100 > 0.00523 [ 218]: 2211201010 > 0.00510 [ 791]: 2122110100 > 0.00447 [ 3174]: 1212211000 > 0.00342 [ 3186]: 1212200011 > 0.00329 [ 169]: 2212110010 > 0.00311 [ 1060]: 2112200110 > 0.00292 [ 3934]: 1122200101 > 0.00289 [ 1809]: 2022200200 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000006ff8a405fee04f94 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Nikunj

As far as I understand= the issue, I think you may have not included the keyword for nroots to com= pute excited states in the casscf. So by default the programme may have con= sidered=C2=A0one excited state only.
Actually, you have to includ= e the keyword nroots in the casscf block with a specific number based on ho= w many excited states you want to compute. Just make sure to take in a sign= ificant=C2=A0number of roots which look important for your system based on = the energy spectra of the roots. See the following example to obtain 5 exci= ted states.

%casscf
Nroots 5
e= nd

And the same goes with the CASPT2 calculation a= s well. You can easily run the casscf optimized wavefunction for the caspt2= calculation also.
I hope it resolves your query.

<= /div>

Best Regards
Saksh= i


On Fri, Jun = 23, 2023 at 8:44=E2=80=AFPM Nikunj Kumar nkk749_-_gmail.com <owner-chemistry++ccl.net> wrote:

Sent to CCL by: "Nikunj=C2=A0 Kumar" [nkk749]*[gmail.com]
Dear all,

I am currently engaged in a project involving an Iron system. Utilizing ORC= A
5.0.3, I have conducted CASSCF calculations on a (10,10) active space,
focusing on the singlet state, which have successfully attained full
convergence. Now, I intend to proceed with CASPT2 calculations based on the=
converged wavefunction. However, I find myself uncertain about the
appropriate number of "Nroots" to specify for the subsequent CASP= T2
calculations. Below, I present the CAS_SCF states obtained from the precedi= ng
CASSCF calculations

ROOT=C2=A0 =C2=A00:=C2=A0 E=3D=C2=A0 =C2=A0-1925.4533522256 Eh
=C2=A0 =C2=A0 =C2=A0 0.71174 [=C2=A0 =C2=A0 =C2=A00]: 2222200000
=C2=A0 =C2=A0 =C2=A0 0.15834 [=C2=A0 =C2=A0 =C2=A06]: 2222020000
=C2=A0 =C2=A0 =C2=A0 0.03216 [=C2=A0 =C2=A0 76]: 2220202000
=C2=A0 =C2=A0 =C2=A0 0.00892 [=C2=A0 =C2=A0116]: 2220022000
=C2=A0 =C2=A0 =C2=A0 0.00886 [=C2=A0 =C2=A0 27]: 2221111000
=C2=A0 =C2=A0 =C2=A0 0.00543 [=C2=A0 =C2=A0840]: 2121201100
=C2=A0 =C2=A0 =C2=A0 0.00523 [=C2=A0 =C2=A0218]: 2211201010
=C2=A0 =C2=A0 =C2=A0 0.00510 [=C2=A0 =C2=A0791]: 2122110100
=C2=A0 =C2=A0 =C2=A0 0.00447 [=C2=A0 3174]: 1212211000
=C2=A0 =C2=A0 =C2=A0 0.00342 [=C2=A0 3186]: 1212200011
=C2=A0 =C2=A0 =C2=A0 0.00329 [=C2=A0 =C2=A0169]: 2212110010
=C2=A0 =C2=A0 =C2=A0 0.00311 [=C2=A0 1060]: 2112200110
=C2=A0 =C2=A0 =C2=A0 0.00292 [=C2=A0 3934]: 1122200101
=C2=A0 =C2=A0 =C2=A0 0.00289 [=C2=A0 1809]: 2022200200



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY++ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST++ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/


--0000000000006ff8a405fee04f94--