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标题: molpro用CASSCF算NO势能曲线求助 [打印本页]

作者
Author: wulalalana 时间: 2020-9-1 11:42
标题: molpro用CASSCF算NO势能曲线求助

本人Molpro初学者：用casscf计算NO,下面是我编辑的molpro输入文件！结果总是说全局处理器错误，而且也出不来图片，请大家帮忙看一下，谢谢！

(, 下载次数 Times of downloads: 50)

作者
Author: 绫波レイ 时间: 2020-9-1 14:05
建议将out文件里报错信息贴出来

作者
Author: wulalalana 时间: 2020-9-1 15:56

绫波レイ发表于 2020-9-1 14:05
建议将out文件里报错信息贴出来

你好，下面是输出文件，它还是说全局错误
Primary working directories : /tmp
Secondary working directories  : /tmp
Wavefunction directory       : /public1/home/sc31181/wfu/
Main file repository          : /tmp/

ARCHNAME  : Linux/x86_64
FC       : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort
FCVERSION : 12.0.2
BLASLIB :
id       : tech

Nodes       nprocs
c3801.para.cstc 24
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)

Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1; mindgr=1; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=sf

***,NO merge
r=[1,2,3,4,5] ang

i=1
geometry={N
         O,1,r(i)}

basis=av5z
hf

do i=1,#r
{multi
closed,2,0,0,0
occ, 6,2,2,0
wf;state,2
canonical,ci}

{rs2,MIX=2,INIT
wf;state,1,1}

e1_caspt2(i)=energy

{rs2,MIX=2
wf;state,1,2}

e2_caspt2(i)=energy
e1_mscaspt2(i)=msenergy(1)
e2_mscaspt2(i)=msenergy(2)
enddo

{table,r,e1_caspt2,e2_caspt2,e1_mscaspt2,e2_mscaspt2
title,SS-SR-CASPT2 for NO
plot,file='no_sr_mscaspt2.plot'
}

Variables initialized (660), CPU time= 0.01 sec
Commands  initialized (462), CPU time= 0.03 sec, 486 directives.
Default parameters read. Elapsed time= 1.13 sec

Checking input...
Passed
1

                                       ***  PROGRAM SYSTEM MOLPRO  ***
                     Copyright, University College Cardiff Consultants Limited, 2008

                                 Version 2010.1 linked 15 Sep 2011 12:01:52

**********************************************************************************************************************************
LABEL * NO merge
Linux-3.10.0-1127.18.2.el7.x86_64/c3801.para.cstc(x86_64) 64 bit mpp version          DATE: 01-Sep-20       TIME: 15:52:01
**********************************************************************************************************************************

SHA1:          c82fc9886d3ef081defdb91dc08d0bb97a8ad3e0
**********************************************************************************************************************************
SETTING R(1)          =       1.00000000  ANG
SETTING R(2)          =       2.00000000  ANG
SETTING R(3)          =       3.00000000  ANG
SETTING R(4)          =       4.00000000  ANG
SETTING R(5)          =       5.00000000  ANG
SETTING I             =       1.00000000

Variable memory set to 8000000 words,  buffer space 230000 words

SETTING BASIS       = AV5Z

Recomputing integrals since basis changed

Using spherical harmonics

Library entry N    S aug-cc-pV5Z       selected for orbital group  1
Library entry N    P aug-cc-pV5Z       selected for orbital group  1
Library entry N    D aug-cc-pV5Z       selected for orbital group  1
Library entry N    F aug-cc-pV5Z       selected for orbital group  1
Library entry N    G aug-cc-pV5Z       selected for orbital group  1
Library entry N    H aug-cc-pV5Z       selected for orbital group  1
Library entry O    S aug-cc-pV5Z       selected for orbital group  2
Library entry O    P aug-cc-pV5Z       selected for orbital group  2
Library entry O    D aug-cc-pV5Z       selected for orbital group  2
Library entry O    F aug-cc-pV5Z       selected for orbital group  2
Library entry O    G aug-cc-pV5Z       selected for orbital group  2
Library entry O    H aug-cc-pV5Z       selected for orbital group  2

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)    Author: Roland Lindh, 1990

Geometry written to block  1 of record 700

Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y
Rotational constants:    67.6686037    67.6686037    0.0000000 GHz  (calculated with average atomic masses)

Point group  C2v

ATOMIC COORDINATES

NR  ATOM CHARGE    X             Y             Z

1  N    7.00 0.000000000 0.000000000 -1.007611261
2  O    8.00 0.000000000 0.000000000 0.882114870

Bond lengths in Bohr (Angstrom)

1-2  1.889726131
   ( 1.000000000)

NUCLEAR CHARGE:                15
NUMBER OF PRIMITIVE AOS:       398
NUMBER OF SYMMETRY AOS:       288
NUMBER OF CONTRACTIONS:       254 (  92A1  +  62B1  +  62B2  +  38A2  )
NUMBER OF CORE ORBITALS:          2 ( 2A1  + 0B1  + 0B2  + 0A2  )
NUMBER OF VALENCE ORBITALS:       8 ( 4A1  + 2B1  + 2B2  + 0A2  )

NUCLEAR REPULSION ENERGY 29.63392370

EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2 1 3 2 1 3 2
                                    2 3 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2
                                    1 3 2 1 3 2 2 3 1 2 3 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 1 1 1 1 1 1 1 1
                                    1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 1 1 1 1 1 1 1 1
                                    1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1

Eigenvalues of metric

      1 0.831E-05 0.630E-04 0.928E-04 0.226E-03 0.245E-03 0.546E-03 0.718E-03 0.834E-03
      2 0.657E-04 0.529E-03 0.113E-02 0.186E-02 0.419E-02 0.555E-02 0.106E-01 0.142E-01
      3 0.657E-04 0.529E-03 0.113E-02 0.186E-02 0.419E-02 0.555E-02 0.106E-01 0.142E-01
      4 0.834E-03 0.649E-02 0.248E-01 0.282E-01 0.648E-01 0.882E-01 0.943E-01 0.159E+00

Contracted 2-electron integrals neglected if value below    1.0D-12
###############################################################################
###############################################################################
###                                                                      ###
###                                                                      ###
###    Allocation failed for Work3                                        ###
###                                                                      ###
###                                                                      ###
###############################################################################
###############################################################################
               37892                66072                66072
               30371                   0                   0
                  1                   1                   1
                  1                   4                   4
                  1                   1
xquit called with rc= 128

GLOBAL ERROR fehler on processor 0

作者
Author: wulalalana 时间: 2020-9-2 16:57
顶一下，大神可以帮我看一下到底是哪里出错了

作者
Author: zjxitcc 时间: 2020-9-2 17:00

wulalalana 发表于 2020-9-2 16:57
顶一下，大神可以帮我看一下到底是哪里出错了

提示 Allocation failed for Work3，大概率是内存不足。你设置内存再算

作者
Author: wulalalana 时间: 2020-9-3 10:53

zjxitcc 发表于 2020-9-2 17:00
提示 Allocation failed for Work3，大概率是内存不足。你设置内存再算

您好，我做了一些修改之后，出现了下面的问题，它这里是说我的 wf 设置的不对吗，我已经对wf 做了多次修改，仍然是下面的这种情况，麻烦您看一下，谢谢

Inconsistent input for SPIN (MS2):

NELEC= 15 MS2=0 CHARGE= 0
? Error
? Wrong spin
? The problem occurs in get_wf

GLOBAL ERROR fehler on processor 0

作者
Author: zjxitcc 时间: 2020-9-3 11:03

wulalalana 发表于 2020-9-3 10:53
您好，我做了一些修改之后，出现了下面的问题，它这里是说我的 wf 设置的不对吗，我已经对wf 做了多次修 ...

你这MS2是何含义？自旋多重度？alpha-beta电子数？NO的自旋多重度是2.

作者
Author: gongx 时间: 2020-9-16 17:31
你的问题最终解决了么？

作者
Author: qinjiu 时间: 2020-10-6 22:19
molpro里的MS2指的是2倍自旋度
单重态是0，二重态是1，三重态是2.四重态是3，以此类推
建议多看看说明书

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