gaussian輸入文件應(yīng)該怎么寫(xiě)？
本人用linux系統(tǒng)計(jì)算gaussian，輸入文件gjf里的命令應(yīng)該怎么寫(xiě)？我每次使用命令+化合物結(jié)構(gòu)的gjf文件，機(jī)器總是運(yùn)行出錯(cuò)，但是我把化合物結(jié)構(gòu)放到gaussian里優(yōu)化一下之后，再加上命令，系統(tǒng)就可以運(yùn)行了，請(qǐng)問(wèn)各位大佬這是怎么一回事呢？
還有一個(gè)問(wèn)題，我現(xiàn)在需要在guassian里實(shí)施兩步的運(yùn)算，現(xiàn)在的做法就是分別寫(xiě)兩個(gè)命令，然后轉(zhuǎn)換兩次，輸入兩次。請(qǐng)問(wèn)大佬們有沒(méi)有什么辦法可以進(jìn)行一步運(yùn)算，或者可以讓它持續(xù)進(jìn)行兩步？
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京公網(wǎng)安備 11010802022153號(hào)
報(bào)錯(cuò)貼上來(lái)
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 00000000000096ab, rsp 00007ffdde9398c8, rbp 00007ffdde939e40
rsi 000000000000000b, rdi 00000000000096ab, r8 0000000000000020
r9 00002b5b75b4aba0, r10 00007ffdde939320, r11 0000000000000202
r12 00007ffdde939e88, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
/lib64/libpthread.so.0(+0xf630) [0x2b5b754e8630]
/lib64/libc.so.6(kill+0x7) [0x2b5b75a2d657]
/public1/home/sca0069/g16/l101.exe() [0x4ac3a5]
/public1/home/sca0069/g16/l101.exe() [0x4c811a]
/public1/home/sca0069/g16/l101.exe() [0x4f342b]
/public1/home/sca0069/g16/l101.exe() [0x4d9936]
/public1/home/sca0069/g16/l101.exe() [0x4d91ac]
/public1/home/sca0069/g16/l101.exe() [0x52930f]
/public1/home/sca0069/g16/l101.exe() [0x4190d5]
/public1/home/sca0069/g16/l101.exe() [0x4138ac]
/public1/home/sca0069/g16/l101.exe() [0x410e9b]
/public1/home/sca0069/g16/l101.exe() [0x410da4]
/lib64/libc.so.6(__libc_start_main+0xf5) [0x2b5b75a19555]
/public1/home/sca0069/g16/l101.exe() [0x40b4e9]
srun: error: fa0207: task 0: Exited with exit code 1
謝謝大佬，請(qǐng)斧正
，
輸入文件貼出來(lái)下，看著像輸入文件有誤（如果確定正確安裝了）
%mem=120GB
%nprocshared=64
%chk=w-93.chk
#p opt freq b3lyp/6-31+g(d,p) scrf=(solvent=methanol,cpcm) geom=connectivity
這是我的輸入文件里的命令，大佬看看有沒(méi)有錯(cuò)誤